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 M06-2X/3-21G*

	hartrees
Energy at 0K	-232.261372
Energy at 298.15K	-232.272624
HF Energy	-232.261372
Nuclear repulsion energy	183.963258

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 M06-2X/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3537	3350	0.78
2	A'	3113	2949	27.43
3	A'	3105	2941	12.82
4	A'	3062	2900	16.04
5	A'	3045	2884	16.75
6	A'	3028	2869	34.64
7	A'	1595	1511	2.67
8	A'	1571	1488	10.24
9	A'	1560	1477	2.06
10	A'	1552	1470	0.51
11	A'	1481	1403	3.08
12	A'	1460	1383	7.27
13	A'	1413	1338	2.47
14	A'	1353	1281	16.00
15	A'	1266	1199	48.70
16	A'	1142	1082	1.45
17	A'	1079	1022	5.48
18	A'	1060	1004	54.01
19	A'	1012	959	2.54
20	A'	922	874	21.48
21	A'	430	408	15.53
22	A'	408	386	0.16
23	A'	182	173	4.07
24	A"	3154	2987	37.76
25	A"	3121	2957	18.66
26	A"	3091	2928	2.06
27	A"	3059	2897	47.07
28	A"	1564	1481	10.19
29	A"	1367	1295	0.06
30	A"	1357	1285	1.81
31	A"	1277	1210	0.05
32	A"	1204	1141	2.16
33	A"	998	945	0.02
34	A"	852	807	1.55
35	A"	772	731	4.16
36	A"	367	348	152.73
37	A"	236	224	0.51
38	A"	115	109	0.89
39	A"	105	99	4.11

Unscaled Zero Point Vibrational Energy (zpe) 30506.5 cm^-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 28895.7 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 M06-2X/3-21G*

A	B	C
0.60312	0.06597	0.06225

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

Geometric Data calculated at M06-2X/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.354	-0.371	0.000
C2	0.000	0.336	0.000
C3	-1.170	-0.663	0.000
C4	-2.530	0.063	0.000
O5	2.356	0.684	0.000
H6	1.431	-1.012	0.890
H7	1.431	-1.012	-0.890
H8	-0.049	0.981	0.884
H9	-0.049	0.981	-0.884
H10	-1.098	-1.309	0.884
H11	-1.098	-1.309	-0.884
H12	-3.360	-0.650	0.000
H13	-2.619	0.699	0.887
H14	-2.619	0.699	-0.887
H15	3.256	0.271	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5275	2.5411	3.9082	1.4540	1.0999	1.0999	2.1394	2.1394	2.7707	2.7707	4.7226	4.2093	4.2093	2.0067
C2	1.5275		1.5378	2.5443	2.3812	2.1577	2.1577	1.0957	1.0957	2.1661	2.1661	3.5013	2.7888	2.7888	3.2566
C3	2.5411	1.5378		1.5411	3.7738	2.7706	2.7706	2.1768	2.1768	1.0975	1.0975	2.1901	2.1773	2.1773	4.5231
C4	3.9082	2.5443	1.5411		4.9245	4.1989	4.1989	2.7890	2.7890	2.1709	2.1709	1.0939	1.0952	1.0952	5.7894
O5	1.4540	2.3812	3.7738	4.9245		2.1273	2.1273	2.5790	2.5790	4.0842	4.0842	5.8690	5.0529	5.0529	0.9908
H6	1.0999	2.1577	2.7706	4.1989	2.1273		1.7798	2.4822	3.0511	2.5459	3.1029	4.8859	4.3963	4.7418	2.4022
H7	1.0999	2.1577	2.7706	4.1989	2.1273	1.7798		3.0511	2.4822	3.1029	2.5459	4.8859	4.7418	4.3963	2.4022
H8	2.1394	1.0957	2.1768	2.7890	2.5790	2.4822	3.0511		1.7686	2.5187	3.0774	3.7950	2.5854	3.1339	3.4941
H9	2.1394	1.0957	2.1768	2.7890	2.5790	3.0511	2.4822	1.7686		3.0774	2.5187	3.7950	3.1339	2.5854	3.4941
H10	2.7707	2.1661	1.0975	2.1709	4.0842	2.5459	3.1029	2.5187	3.0774		1.7678	2.5164	2.5192	3.0793	4.7153
H11	2.7707	2.1661	1.0975	2.1709	4.0842	3.1029	2.5459	3.0774	2.5187	1.7678		2.5164	3.0793	2.5192	4.7153
H12	4.7226	3.5013	2.1901	1.0939	5.8690	4.8859	4.8859	3.7950	3.7950	2.5164	2.5164		1.7760	1.7760	6.6796
H13	4.2093	2.7888	2.1773	1.0952	5.0529	4.3963	4.7418	2.5854	3.1339	2.5192	3.0793	1.7760		1.7736	5.9569
H14	4.2093	2.7888	2.1773	1.0952	5.0529	4.7418	4.3963	3.1339	2.5854	3.0793	2.5192	1.7760	1.7736		5.9569
H15	2.0067	3.2566	4.5231	5.7894	0.9908	2.4022	2.4022	3.4941	3.4941	4.7153	4.7153	6.6796	5.9569	5.9569

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	111.994	C1	C2	H8	108.165
C1	C2	H9	108.165	C1	O5	H15	108.847
C2	C1	O5	105.976	C2	C1	H6	109.337
C2	C1	H7	109.337	C2	C3	C4	111.457
C2	C3	H10	109.429	C2	C3	H11	109.429
C3	C2	H8	110.378	C3	C2	H9	110.378
C3	C4	H12	111.305	C3	C4	H13	110.208
C3	C4	H14	110.208	C4	C3	H10	109.571
C4	C3	H11	109.571	O5	C1	H6	112.065
O5	C1	H7	112.065	H6	C1	H7	108.011
H8	C2	H9	107.619	H10	C3	H11	107.290
H12	C4	H13	108.450	H12	C4	H14	108.450
H13	C4	H14	108.134

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.133
2	C	-0.393
3	C	-0.420
4	C	-0.564
5	O	-0.583
6	H	0.174
7	H	0.174
8	H	0.211
9	H	0.211
10	H	0.195
11	H	0.195
12	H	0.195
13	H	0.195
14	H	0.195
15	H	0.347

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

	x	y	z	Total
	0.370	-1.676	0.000	1.716
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.531	-3.777	0.000
y	-3.777	-34.930	0.000
z	0.000	0.000	-33.075

Traceless
	x	y	z
x	5.471	-3.777	0.000
y	-3.777	-4.127	0.000
z	0.000	0.000	-1.344

Polar
3z²-r²	-2.689
x²-y²	6.398
xy	-3.777
xz	0.000
yz	0.000

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

	x	y	z
x	7.858	0.114	0.000
y	0.114	6.033	0.000
z	0.000	0.000	5.674

<r²> (average value of r²) Å²

<r²>	187.273
(<r²>)^1/2	13.685

Conformer 2 (C1)

Jump to S1C1

Energy calculated at M06-2X/3-21G*

	hartrees
Energy at 0K	-232.263425
Energy at 298.15K	-232.274784
HF Energy	-232.263425
Nuclear repulsion energy	188.032131

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 M06-2X/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3538	3351	1.93
2	A	3131	2965	51.18
3	A	3119	2955	4.59
4	A	3109	2945	19.89
5	A	3094	2930	5.61
6	A	3079	2916	40.50
7	A	3062	2901	22.07
8	A	3054	2893	11.14
9	A	3038	2878	16.51
10	A	3035	2874	44.83
11	A	1596	1512	3.82
12	A	1572	1489	9.43
13	A	1568	1485	8.13
14	A	1554	1472	3.49
15	A	1537	1456	3.34
16	A	1475	1397	4.20
17	A	1459	1382	5.71
18	A	1423	1348	0.87
19	A	1376	1303	3.45
20	A	1369	1297	2.25
21	A	1329	1259	21.73
22	A	1279	1211	0.33
23	A	1252	1186	30.30
24	A	1177	1115	6.76
25	A	1150	1090	2.11
26	A	1076	1019	36.98
27	A	1042	987	28.42
28	A	1018	965	7.94
29	A	984	932	1.78
30	A	878	832	10.07
31	A	856	810	2.49
32	A	761	721	2.29
33	A	517	490	12.21
34	A	356	338	3.04
35	A	316	299	115.95
36	A	261	247	7.66
37	A	253	240	28.54
38	A	177	168	7.34
39	A	67	63	0.63

Unscaled Zero Point Vibrational Energy (zpe) 30468.2 cm^-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 28859.5 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 M06-2X/3-21G*

A	B	C
0.38448	0.08302	0.07528

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

Geometric Data calculated at M06-2X/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.457	0.543	0.206
C2	0.008	0.766	-0.228
C3	-0.913	-0.304	0.384
C4	-2.356	-0.181	-0.137
O5	1.797	-0.798	-0.253
H6	2.113	1.303	-0.241
H7	1.525	0.625	1.301
H8	-0.316	1.770	0.068
H9	-0.035	0.697	-1.322
H10	-0.902	-0.204	1.477
H11	-0.488	-1.280	0.135
H12	-3.005	-0.943	0.306
H13	-2.771	0.805	0.103
H14	-2.378	-0.303	-1.225
H15	2.701	-1.032	0.076

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5291	2.5236	3.8969	1.4572	1.0984	1.0996	2.1610	2.1412	2.7816	2.6671	4.7037	4.2373	4.1799	2.0111
C2	1.5291		1.5390	2.5487	2.3758	2.1716	2.1583	1.0964	1.0962	2.1627	2.1362	3.5046	2.7989	2.7979	3.2522
C3	2.5236	1.5390		1.5393	2.8280	3.4824	2.7658	2.1816	2.1638	1.0978	1.0934	2.1880	2.1814	2.1760	3.7001
C4	3.8969	2.5487	1.5393		4.2008	4.7098	4.2171	2.8306	2.7498	2.1735	2.1846	1.0943	1.0959	1.0953	5.1334
O5	1.4572	2.3758	2.8280	4.2008		2.1238	2.1247	3.3409	2.5943	3.2606	2.3680	4.8365	4.8539	4.3149	0.9904
H6	1.0984	2.1716	3.4824	4.7098	2.1238		1.7830	2.4921	2.4793	3.7822	3.6845	5.6147	4.9204	4.8691	2.4285
H7	1.0996	2.1583	2.7658	4.2171	2.1247	1.7830		2.4939	3.0520	2.5705	3.0073	4.8956	4.4632	4.7407	2.3729
H8	2.1610	1.0964	2.1816	2.8306	3.3409	2.4921	2.4939		1.7781	2.4953	3.0559	3.8271	2.6379	3.1971	4.1178
H9	2.1412	1.0962	2.1638	2.7498	2.5943	2.4793	3.0520	1.7781		3.0652	2.4969	3.7623	3.0862	2.5487	3.5255
H10	2.7816	2.1627	1.0978	2.1735	3.2606	3.7822	2.5705	2.4953	3.0652		1.7695	2.5181	2.5298	3.0812	3.9536
H11	2.6671	2.1362	1.0934	2.1846	2.3680	3.6845	3.0073	3.0559	2.4969	1.7695		2.5445	3.0916	2.5249	3.1999
H12	4.7037	3.5046	2.1880	1.0943	4.8365	5.6147	4.8956	3.8271	3.7623	2.5181	2.5445		1.7752	1.7743	5.7113
H13	4.2373	2.7989	2.1814	1.0959	4.8539	4.9204	4.4632	2.6379	3.0862	2.5298	3.0916	1.7752		1.7739	5.7722
H14	4.1799	2.7979	2.1760	1.0953	4.3149	4.8691	4.7407	3.1971	2.5487	3.0812	2.5249	1.7743	1.7739		5.2935
H15	2.0111	3.2522	3.7001	5.1334	0.9904	2.4285	2.3729	4.1178	3.5255	3.9536	3.1999	5.7113	5.7722	5.2935

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	110.674	C1	C2	H8	109.689
C1	C2	H9	108.164	C1	O5	H15	109.009
C2	C1	O5	105.393	C2	C1	H6	110.412
C2	C1	H7	109.293	C2	C3	C4	111.775
C2	C3	H10	109.056	C2	C3	H11	107.273
C3	C2	H8	110.621	C3	C2	H9	109.240
C3	C4	H12	111.243	C3	C4	H13	110.615
C3	C4	H14	110.226	C4	C3	H10	109.877
C4	C3	H11	111.020	O5	C1	H6	111.643
O5	C1	H7	111.638	H6	C1	H7	108.430
H8	C2	H9	108.385	H10	C3	H11	107.713
H12	C4	H13	108.292	H12	C4	H14	108.260
H13	C4	H14	108.106

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.142
2	C	-0.399
3	C	-0.403
4	C	-0.571
5	O	-0.579
6	H	0.182
7	H	0.176
8	H	0.188
9	H	0.210
10	H	0.184
11	H	0.228
12	H	0.194
13	H	0.187
14	H	0.193
15	H	0.350

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

	x	y	z	Total
	1.281	0.832	0.944	1.795
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.615	-0.147	1.989
y	-0.147	-33.297	-0.712
z	1.989	-0.712	-33.531

Traceless
	x	y	z
x	5.799	-0.147	1.989
y	-0.147	-2.723	-0.712
z	1.989	-0.712	-3.075

Polar
3z²-r²	-6.150
x²-y²	5.681
xy	-0.147
xz	1.989
yz	-0.712

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

	x	y	z
x	7.498	-0.072	0.131
y	-0.072	6.235	0.023
z	0.131	0.023	5.811

<r²> (average value of r²) Å²

<r²>	164.760
(<r²>)^1/2	12.836

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

using model chemistry: M06-2X/3-21G*

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: M06-2X/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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