CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A

Energy calculated at B1B95/CEP-31G*

	hartrees
Energy at 0K	-51.351023
Energy at 298.15K	-51.364194
Nuclear repulsion energy	148.393063

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 B1B95/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3876	3710	24.11
2	A	3168	3032	25.54
3	A	3156	3021	71.65
4	A	3149	3014	49.57
5	A	3142	3008	50.86
6	A	3108	2975	28.44
7	A	3081	2949	59.12
8	A	3072	2940	39.78
9	A	3064	2932	34.31
10	A	3060	2929	17.67
11	A	3054	2923	43.04
12	A	3007	2878	69.97
13	A	1512	1448	3.41
14	A	1502	1438	8.95
15	A	1499	1435	5.98
16	A	1491	1427	13.37
17	A	1485	1421	8.32
18	A	1477	1414	1.10
19	A	1457	1395	1.98
20	A	1410	1350	1.53
21	A	1400	1340	12.88
22	A	1377	1318	1.09
23	A	1356	1298	3.40
24	A	1312	1255	2.79
25	A	1285	1230	15.47
26	A	1266	1212	13.91
27	A	1239	1186	22.40
28	A	1180	1130	4.68
29	A	1162	1112	2.84
30	A	1125	1077	1.83
31	A	1105	1058	86.05
32	A	1059	1014	2.40
33	A	1013	969	16.27
34	A	962	921	10.16
35	A	921	882	1.74
36	A	916	877	2.95
37	A	826	791	4.32
38	A	745	713	6.89
39	A	483	462	7.30
40	A	427	409	1.89
41	A	369	354	4.06
42	A	290	277	122.12
43	A	256	245	4.73
44	A	237	227	7.26
45	A	223	213	1.21
46	A	215	205	0.27
47	A	117	112	4.91
48	A	65	62	3.52

Unscaled Zero Point Vibrational Energy (zpe) 36349.6 cm^-1
Scaled (by 0.9572) Zero Point Vibrational Energy (zpe) 34793.9 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 B1B95/CEP-31G*

A	B	C
0.16340	0.07514	0.05603

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

Geometric Data calculated at B1B95/CEP-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.790	1.690	-0.005
H2	-1.835	1.630	-0.342
H3	-0.793	1.913	1.076
H4	-0.305	2.535	-0.521
O5	-2.102	-0.868	-0.224
H6	-2.559	-1.627	0.168
C7	-0.795	-0.805	0.348
H8	-0.850	-0.654	1.446
H9	-0.247	-1.749	0.161
C10	-0.042	0.374	-0.284
H11	-0.019	0.200	-1.374
C12	2.308	-0.734	-0.163
H13	3.352	-0.558	0.143
H14	1.984	-1.677	0.307
H15	2.298	-0.884	-1.255
C16	1.409	0.454	0.237
H17	1.858	1.383	-0.153
H18	1.397	0.561	1.336

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0993	1.1040	1.1023	2.8837	3.7630	2.5203	2.7583	3.4855	1.5395	2.1652	3.9367	4.7150	4.3740	4.2107	2.5349	2.6705	2.8033
H2	1.0993		1.7825	1.7869	2.5153	3.3748	2.7363	3.0638	3.7668	2.1896	2.5310	4.7729	5.6500	5.0932	4.9232	3.4991	3.7064	3.7952
H3	1.1040	1.7825		1.7814	3.3380	4.0591	2.8143	2.5951	3.8138	2.1868	3.0878	4.2607	4.9146	4.6034	4.7765	2.7718	2.9698	2.5865
H4	1.1023	1.7869	1.7814		3.8606	4.7830	3.4861	3.7868	4.3381	2.1903	2.5026	4.2001	4.8350	4.8648	4.3601	2.8010	2.4785	3.2003
O5	2.8837	2.5153	3.3380	3.8606		0.9678	1.4285	2.0984	2.0893	2.4062	2.6086	4.4125	5.4753	4.1994	4.5199	3.7803	4.5563	4.0890
H6	3.7630	3.3748	4.0591	4.7830	0.9678		1.9544	2.3454	2.3151	3.2463	3.4877	4.9587	6.0065	4.5454	5.1153	4.4807	5.3546	4.6688
C7	2.5203	2.7363	2.8143	3.4861	1.4285	1.9544		1.1100	1.1068	1.5345	2.1391	3.1448	4.1589	2.9126	3.4845	2.5403	3.4752	2.7650
H8	2.7583	3.0638	2.5951	3.7868	2.0984	2.3454	1.1100		1.7924	2.1684	3.0615	3.5445	4.4001	3.2208	4.1545	2.7915	3.7473	2.5564
H9	3.4855	3.7668	3.8138	4.3381	2.0893	2.3151	1.1068	1.7924		2.1780	2.4908	2.7677	3.7906	2.2370	3.0380	2.7563	3.7863	3.0688
C10	1.5395	2.1896	2.1868	2.1903	2.4062	3.2463	1.5345	2.1684	2.1780		1.1039	2.6008	3.5454	2.9429	2.8293	1.5442	2.1560	2.1752
H11	2.1652	2.5310	3.0878	2.5026	2.6086	3.4877	2.1391	3.0615	2.4908	1.1039		2.7844	3.7731	3.2187	2.5613	2.1676	2.5325	3.0790
C12	3.9367	4.7729	4.2607	4.2001	4.4125	4.9587	3.1448	3.5445	2.7677	2.6008	2.7844		1.1020	1.1019	1.1030	1.5416	2.1638	2.1803
H13	4.7150	5.6500	4.9146	4.8350	5.4753	6.0065	4.1589	4.4001	3.7906	3.5454	3.7731	1.1020		1.7747	1.7807	2.1920	2.4664	2.5493
H14	4.3740	5.0932	4.6034	4.8648	4.1994	4.5454	2.9126	3.2208	2.2370	2.9429	3.2187	1.1019	1.7747		1.7795	2.2076	3.0965	2.5323
H15	4.2107	4.9232	4.7765	4.3601	4.5199	5.1153	3.4845	4.1545	3.0380	2.8293	2.5613	1.1030	1.7807	1.7795		2.1925	2.5590	3.1014
C16	2.5349	3.4991	2.7718	2.8010	3.7803	4.4807	2.5403	2.7915	2.7563	1.5442	2.1676	1.5416	2.1920	2.2076	2.1925		1.1035	1.1049
H17	2.6705	3.7064	2.9698	2.4785	4.5563	5.3546	3.4752	3.7473	3.7863	2.1560	2.5325	2.1638	2.4664	3.0965	2.5590	1.1035		1.7629
H18	2.8033	3.7952	2.5865	3.2003	4.0890	4.6688	2.7650	2.5564	3.0688	2.1752	3.0790	2.1803	2.5493	2.5323	3.1014	1.1049	1.7629

picture of 1-Butanol, 2-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C10	C7	110.144	C1	C10	H11	108.872
C1	C10	C16	110.577	H2	C1	H3	108.002
H2	C1	H4	108.506	H2	C1	C10	111.051
H3	C1	H4	107.686	H3	C1	C10	110.553
H4	C1	C10	110.923	O5	C7	H8	110.882
O5	C7	H9	110.349	O5	C7	C10	108.547
H6	O5	C7	107.735	C7	C10	H11	107.213
C7	C10	C16	111.199	H8	C7	H9	107.905
H8	C7	C10	109.108	H9	C7	C10	110.040
C10	C16	C12	114.878	C10	C16	H17	107.872
C10	C16	H18	109.269	H11	C10	C16	108.737
C12	C16	H17	108.648	C12	C16	H18	109.843
H13	C12	H14	107.273	H13	C12	H15	107.718
H13	C12	C16	110.936	H14	C12	H15	107.619
H14	C12	C16	112.181	H15	C12	C16	110.911
H17	C16	H18	105.935

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/CEP-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.493
2	H	0.203
3	H	0.117
4	H	0.146
5	O	-0.450
6	H	0.378
7	C	-0.342
8	H	0.117
9	H	0.144
10	C	0.062
11	H	0.136
12	C	-0.435
13	H	0.173
14	H	0.125
15	H	0.137
16	C	-0.281
17	H	0.140
18	H	0.125

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

	x	y	z	Total
	0.571	-1.054	1.030	1.580
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.747	3.481	-2.550
y	3.481	-36.495	-1.649
z	-2.550	-1.649	-38.874

Traceless
	x	y	z
x	-2.062	3.481	-2.550
y	3.481	2.815	-1.649
z	-2.550	-1.649	-0.753

Polar
3z²-r²	-1.507
x²-y²	-3.251
xy	3.481
xz	-2.550
yz	-1.649

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

	x	y	z
x	9.344	-0.164	-0.051
y	-0.164	8.601	-0.104
z	-0.051	-0.104	7.292

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C₅H₁₂O (1-Butanol, 2-methyl-)

using model chemistry: B1B95/CEP-31G*

States and conformations

	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 C5H12O (1-Butanol, 2-methyl-)

using model chemistry: B1B95/CEP-31G*

States and conformations

All results from a given calculation for C₅H₁₂O (1-Butanol, 2-methyl-)