CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	¹A^'
1	2	yes	C1	¹A

Conformer 1 (CS)

Jump to S1C2

Energy calculated at wB97X-D/cc-pVDZ

	hartrees
Energy at 0K	-233.617602
Energy at 298.15K	-233.628594
HF Energy	-233.617602
Nuclear repulsion energy	184.995335

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at wB97X-D/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3933	3746	34.09
2	A'	3145	2996	39.36
3	A'	3061	2916	54.80
4	A'	3058	2913	21.23
5	A'	3045	2900	33.30
6	A'	3002	2860	60.62
7	A'	1524	1451	3.42
8	A'	1509	1438	7.45
9	A'	1500	1429	1.81
10	A'	1495	1424	0.15
11	A'	1465	1396	9.84
12	A'	1429	1361	4.31
13	A'	1405	1339	2.22
14	A'	1320	1258	20.61
15	A'	1253	1194	44.74
16	A'	1131	1077	11.03
17	A'	1100	1047	75.92
18	A'	1080	1029	15.52
19	A'	1020	972	0.60
20	A'	920	877	13.80
21	A'	448	427	14.27
22	A'	403	384	0.13
23	A'	190	181	2.81
24	A"	3137	2988	61.10
25	A"	3114	2966	42.10
26	A"	3080	2934	6.36
27	A"	3040	2896	45.45
28	A"	1511	1439	9.79
29	A"	1333	1270	0.02
30	A"	1327	1264	1.42
31	A"	1255	1196	0.16
32	A"	1187	1131	1.82
33	A"	961	916	0.05
34	A"	818	779	1.31
35	A"	737	703	1.73
36	A"	258	246	132.17
37	A"	228	217	4.63
38	A"	106	101	0.49
39	A"	46	44	7.92

Unscaled Zero Point Vibrational Energy (zpe) 30285.8 cm^-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 28850.3 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/cc-pVDZ

A	B	C
0.62781	0.06599	0.06250

See section I.F.4 to change rotational constant units

Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.350	-0.349	0.000
C2	0.000	0.343	0.000
C3	-1.166	-0.645	0.000
C4	-2.524	0.053	0.000
O5	2.357	0.655	0.000
H6	1.443	-0.989	0.890
H7	1.443	-0.989	-0.890
H8	-0.059	0.994	0.880
H9	-0.059	0.994	-0.880
H10	-1.093	-1.299	0.879
H11	-1.093	-1.299	-0.879
H12	-3.342	-0.673	0.000
H13	-2.638	0.689	0.884
H14	-2.638	0.689	-0.884
H15	3.218	0.230	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5168	2.5331	3.8948	1.4218	1.1001	1.1001	2.1363	2.1363	2.7643	2.7643	4.7033	4.2148	4.2148	1.9560
C2	1.5168		1.5279	2.5406	2.3776	2.1557	2.1557	1.0968	1.0968	2.1589	2.1589	3.4932	2.8039	2.8039	3.2203
C3	2.5331	1.5279		1.5271	3.7548	2.7776	2.7776	2.1649	2.1649	1.0979	1.0979	2.1766	2.1747	2.1747	4.4705
C4	3.8948	2.5406	1.5271		4.9180	4.1968	4.1968	2.7817	2.7817	2.1561	2.1561	1.0940	1.0952	1.0952	5.7450
O5	1.4218	2.3776	3.7548	4.9180		2.0807	2.0807	2.5936	2.5936	4.0607	4.0607	5.8519	5.0729	5.0729	0.9603
H6	1.1001	2.1557	2.7776	4.1968	2.0807		1.7801	2.4874	3.0531	2.5544	3.1070	4.8773	4.4124	4.7558	2.3302
H7	1.1001	2.1557	2.7776	4.1968	2.0807	1.7801		3.0531	2.4874	3.1070	2.5544	4.8773	4.7558	4.4124	2.3302
H8	2.1363	1.0968	2.1649	2.7817	2.5936	2.4874	3.0531		1.7609	2.5153	3.0695	3.7862	2.5973	3.1401	3.4783
H9	2.1363	1.0968	2.1649	2.7817	2.5936	3.0531	2.4874	1.7609		3.0695	2.5153	3.7862	3.1401	2.5973	3.4783
H10	2.7643	2.1589	1.0979	2.1561	4.0607	2.5544	3.1070	2.5153	3.0695		1.7576	2.4948	2.5179	3.0739	4.6577
H11	2.7643	2.1589	1.0979	2.1561	4.0607	3.1070	2.5544	3.0695	2.5153	1.7576		2.4948	3.0739	2.5179	4.6577
H12	4.7033	3.4932	2.1766	1.0940	5.8519	4.8773	4.8773	3.7862	3.7862	2.4948	2.4948		1.7702	1.7702	6.6224
H13	4.2148	2.8039	2.1747	1.0952	5.0729	4.4124	4.7558	2.5973	3.1401	2.5179	3.0739	1.7702		1.7687	5.9406
H14	4.2148	2.8039	2.1747	1.0952	5.0729	4.7558	4.4124	3.1401	2.5973	3.0739	2.5179	1.7702	1.7687		5.9406
H15	1.9560	3.2203	4.4705	5.7450	0.9603	2.3302	2.3302	3.4783	3.4783	4.6577	4.6577	6.6224	5.9406	5.9406

picture of 1-Butanol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.600	C1	C2	H8	108.577
C1	C2	H9	108.577	C1	O5	H15	108.843
C2	C1	O5	107.966	C2	C1	H6	109.898
C2	C1	H7	109.898	C2	C3	C4	112.531
C2	C3	H10	109.528	C2	C3	H11	109.528
C3	C2	H8	110.059	C3	C2	H9	110.059
C3	C4	H12	111.207	C3	C4	H13	110.980
C3	C4	H14	110.980	C4	C3	H10	109.355
C4	C3	H11	109.355	O5	C1	H6	110.538
O5	C1	H7	110.538	H6	C1	H7	108.005
H8	C2	H9	106.783	H10	C3	H11	106.353
H12	C4	H13	107.912	H12	C4	H14	107.912
H13	C4	H14	107.698

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.096
2	C	-0.311
3	C	-0.189
4	C	-0.551
5	O	-0.550
6	H	0.128
7	H	0.128
8	H	0.162
9	H	0.162
10	H	0.147
11	H	0.147
12	H	0.156
13	H	0.156
14	H	0.156
15	H	0.355

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.161	-1.730	0.000	1.737
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.656	-4.016	0.000
y	-4.016	-35.411	0.000
z	0.000	0.000	-33.357

Traceless
	x	y	z
x	4.729	-4.016	0.000
y	-4.016	-3.905	0.000
z	0.000	0.000	-0.824

Polar
3z²-r²	-1.648
x²-y²	5.755
xy	-4.016
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	8.882	0.090	0.000
y	0.090	7.461	0.000
z	0.000	0.000	6.952

<r²> (average value of r²) Å²

<r²>	187.009
(<r²>)^1/2	13.675

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/cc-pVDZ

	hartrees
Energy at 0K	-233.617840
Energy at 298.15K	-233.629056
HF Energy	-233.617840
Nuclear repulsion energy	187.923762

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at wB97X-D/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3936	3749	37.63
2	A	3138	2990	57.19
3	A	3135	2986	57.15
4	A	3116	2969	0.05
5	A	3099	2952	28.01
6	A	3061	2916	93.55
7	A	3053	2908	8.62
8	A	3051	2907	45.15
9	A	3046	2901	16.40
10	A	3008	2865	69.05
11	A	1528	1455	5.43
12	A	1516	1444	7.81
13	A	1511	1439	9.69
14	A	1504	1433	1.43
15	A	1484	1414	5.21
16	A	1453	1384	6.00
17	A	1425	1358	3.36
18	A	1413	1346	1.85
19	A	1340	1276	3.80
20	A	1331	1268	3.92
21	A	1306	1244	26.49
22	A	1264	1204	6.97
23	A	1239	1180	28.59
24	A	1168	1113	4.57
25	A	1142	1088	17.33
26	A	1099	1047	55.91
27	A	1061	1011	17.76
28	A	984	937	4.95
29	A	980	934	1.80
30	A	865	824	6.60
31	A	846	806	3.38
32	A	748	712	1.07
33	A	516	491	11.00
34	A	351	334	2.66
35	A	282	269	52.66
36	A	244	233	11.87
37	A	229	218	74.57
38	A	139	133	8.93
39	A	80	76	0.78

Unscaled Zero Point Vibrational Energy (zpe) 30345.0 cm^-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 28906.7 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/cc-pVDZ

A	B	C
0.41924	0.07892	0.07293

See section I.F.4 to change rotational constant units

Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.439	0.517	0.230
C2	0.001	0.700	-0.225
C3	-0.958	-0.344	0.350
C4	-2.395	-0.146	-0.131
O5	1.914	-0.728	-0.257
H6	2.053	1.346	-0.154
H7	1.483	0.548	1.330
H8	-0.328	1.705	0.068
H9	-0.024	0.662	-1.321
H10	-0.926	-0.295	1.446
H11	-0.605	-1.342	0.070
H12	-3.064	-0.902	0.293
H13	-2.778	0.839	0.159
H14	-2.458	-0.220	-1.222
H15	2.812	-0.876	0.046

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5201	2.5500	3.9084	1.4186	1.1002	1.1016	2.1357	2.1380	2.7812	2.7684	4.7218	4.2306	4.2239	1.9643
C2	1.5201		1.5293	2.5425	2.3873	2.1526	2.1541	1.0981	1.0973	2.1546	2.1503	3.4962	2.8087	2.8078	3.2343
C3	2.5500	1.5293		1.5288	2.9601	3.4890	2.7776	2.1628	2.1624	1.0981	1.0948	2.1793	2.1799	2.1764	3.8192
C4	3.9084	2.5425	1.5288		4.3503	4.6916	4.2022	2.7825	2.7733	2.1606	2.1624	1.0944	1.0960	1.0956	5.2614
O5	1.4186	2.3873	2.9601	4.3503		2.0810	2.0818	3.3245	2.6115	3.3400	2.6137	5.0110	4.9645	4.5058	0.9597
H6	1.1002	2.1526	3.4890	4.6916	2.0810		1.7789	2.4176	2.4791	3.7586	3.7871	5.6062	4.8674	4.8927	2.3566
H7	1.1016	2.1541	2.7776	4.2022	2.0818	1.7789		2.4924	3.0525	2.5551	3.0860	4.8838	4.4291	4.7577	2.3327
H8	2.1357	1.0981	2.1628	2.7825	3.3245	2.4176	2.4924		1.7645	2.5020	3.0605	3.7861	2.6006	3.1480	4.0648
H9	2.1380	1.0973	2.1624	2.7733	2.6115	2.4791	3.0525	1.7645		3.0642	2.5079	3.7800	3.1315	2.5902	3.5044
H10	2.7812	2.1546	1.0981	2.1606	3.3400	3.7586	2.5551	2.5020	3.0642		1.7589	2.5035	2.5250	3.0777	4.0338
H11	2.7684	2.1503	1.0948	2.1624	2.6137	3.7871	3.0860	3.0605	2.5079	1.7589		2.5074	3.0805	2.5222	3.4492
H12	4.7218	3.4962	2.1793	1.0944	5.0110	5.6062	4.8838	3.7861	3.7800	2.5035	2.5074		1.7697	1.7684	5.8810
H13	4.2306	2.8087	2.1799	1.0960	4.9645	4.8674	4.4291	2.6006	3.1315	2.5250	3.0805	1.7697		1.7696	5.8487
H14	4.2239	2.8078	2.1764	1.0956	4.5058	4.8927	4.7577	3.1480	2.5902	3.0777	2.5222	1.7684	1.7696		5.4601
H15	1.9643	3.2343	3.8192	5.2614	0.9597	2.3566	2.3327	4.0648	3.5044	4.0338	3.4492	5.8810	5.8487	5.4601

picture of 1-Butanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.494	C1	C2	H8	108.240
C1	C2	H9	108.458	C1	O5	H15	109.859
C2	C1	O5	108.609	C2	C1	H6	109.427
C2	C1	H7	109.467	C2	C3	C4	112.494
C2	C3	H10	109.078	C2	C3	H11	108.935
C3	C2	H8	109.724	C3	C2	H9	109.733
C3	C4	H12	111.279	C3	C4	H13	111.233
C3	C4	H14	110.978	C4	C3	H10	109.579
C4	C3	H11	109.919	O5	C1	H6	110.781
O5	C1	H7	110.756	H6	C1	H7	107.783
H8	C2	H9	106.972	H10	C3	H11	106.661
H12	C4	H13	107.788	H12	C4	H14	107.702
H13	C4	H14	107.692

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.144
2	C	-0.249
3	C	-0.190
4	C	-0.563
5	O	-0.555
6	H	0.129
7	H	0.125
8	H	0.146
9	H	0.164
10	H	0.141
11	H	0.178
12	H	0.156
13	H	0.149
14	H	0.155
15	H	0.357

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.923	0.991	0.981	1.673
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.404	0.564	2.082
y	0.564	-34.025	-0.611
z	2.082	-0.611	-33.925

Traceless
	x	y	z
x	5.570	0.564	2.082
y	0.564	-2.860	-0.611
z	2.082	-0.611	-2.710

Polar
3z²-r²	-5.421
x²-y²	5.620
xy	0.564
xz	2.082
yz	-0.611

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	8.787	0.049	0.109
y	0.049	7.434	-0.045
z	0.109	-0.045	7.187

<r²> (average value of r²) Å²

<r²>	169.072
(<r²>)^1/2	13.003

All results from a given calculation for C₄H₁₀O (1-Butanol)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C4H10O (1-Butanol)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for C₄H₁₀O (1-Butanol)