CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-272.632772
Energy at 298.15K	-272.646216
HF Energy	-272.357587
Nuclear repulsion energy	256.083644

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 B2PLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3776	3584	14.15
2	A'	3148	2988	71.64
3	A'	3147	2987	57.38
4	A'	3078	2922	8.02
5	A'	3074	2918	47.07
6	A'	3053	2897	15.22
7	A'	3033	2879	43.09
8	A'	1580	1500	2.17
9	A'	1560	1481	7.06
10	A'	1558	1479	8.43
11	A'	1539	1461	2.11
12	A'	1497	1421	4.46
13	A'	1469	1394	3.13
14	A'	1409	1337	2.52
15	A'	1372	1303	25.49
16	A'	1274	1209	35.90
17	A'	1235	1173	3.03
18	A'	1150	1091	3.01
19	A'	1084	1029	90.09
20	A'	1021	969	5.19
21	A'	976	927	11.98
22	A'	813	772	4.80
23	A'	566	537	1.27
24	A'	410	389	6.49
25	A'	330	313	5.59
26	A'	256	243	0.07
27	A'	215	204	2.17
28	A"	3145	2986	24.06
29	A"	3142	2982	0.02
30	A"	3120	2962	46.58
31	A"	3073	2917	63.07
32	A"	3063	2907	14.83
33	A"	1548	1470	0.97
34	A"	1537	1459	0.55
35	A"	1450	1377	6.45
36	A"	1406	1334	1.62
37	A"	1350	1282	0.24
38	A"	1272	1208	0.03
39	A"	1206	1145	4.80
40	A"	1028	976	0.37
41	A"	989	939	0.00
42	A"	951	902	0.84
43	A"	811	770	0.00
44	A"	373	354	0.07
45	A"	294	279	120.31
46	A"	242	230	1.93
47	A"	108	103	0.00
48	A"	67	63	10.17

Unscaled Zero Point Vibrational Energy (zpe) 36898.7 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 35024.3 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 B2PLYP/6-31G*

A	B	C
0.20063	0.06200	0.05557

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	1.285	-0.458	2.159
H2	1.285	-0.458	-2.159
H3	0.336	-1.667	-1.304
H4	0.336	-1.667	1.304
H5	2.098	-1.735	-1.230
H6	2.098	-1.735	1.230
H7	0.160	1.480	0.897
H8	0.160	1.480	-0.897
H9	-1.508	-0.336	-0.884
H10	-1.508	-0.336	0.884
C11	1.233	-1.050	-1.258
C12	1.233	-1.050	1.258
C13	0.065	0.854	0.000
C14	-1.352	0.275	0.000
H15	-3.164	0.972	0.000
O16	-2.275	1.364	0.000
H17	2.161	0.404	0.000
C18	1.233	-0.172	0.000

Atom - Atom Distances (Å)

	H1	H2	H3	H4	H5	H6	H7	H8	H9	H10	C11	C12	C13	C14	H15	O16	H17	C18
H1		4.3171	3.7883	1.7591	3.7107	1.7757	2.5719	3.7890	4.1317	3.0728	3.4677	1.0793	2.8051	3.4864	5.1477	4.5448	2.4836	2.1780
H2	4.3171		1.7591	3.7883	1.7757	3.7107	3.7890	2.5719	3.0728	4.1317	1.0793	3.4677	2.8051	3.4864	5.1477	4.5448	2.4836	2.1780
H3	3.7883	1.7591		2.6075	1.7647	3.0865	3.8444	3.1786	2.3128	3.1554	1.0895	2.7832	2.8511	2.8851	4.5730	4.2077	3.0528	2.1770
H4	1.7591	3.7883	2.6075		3.0865	1.7647	3.1786	3.8444	3.1554	2.3128	2.7832	1.0895	2.8511	2.8851	4.5730	4.2077	3.0528	2.1770
H5	3.7107	1.7757	1.7647	3.0865		2.4592	4.3140	3.7684	3.8829	4.4072	1.1035	2.7210	3.5134	4.1781	6.0433	5.4987	2.4676	2.1684
H6	1.7757	3.7107	3.0865	1.7647	2.4592		3.7684	4.3140	4.4072	3.8829	2.7210	1.1035	3.5134	4.1781	6.0433	5.4987	2.4676	2.1684
H7	2.5719	3.7890	3.8444	3.1786	4.3140	3.7684		1.7933	3.0415	2.4661	3.4921	2.7720	1.0980	2.1317	3.4804	2.5979	2.4423	2.1644
H8	3.7890	2.5719	3.1786	3.8444	3.7684	4.3140	1.7933		2.4661	3.0415	2.7720	3.4921	1.0980	2.1317	3.4804	2.5979	2.4423	2.1644
H9	4.1317	3.0728	2.3128	3.1554	3.8829	4.4072	3.0415	2.4661		1.7672	2.8567	3.5506	2.1610	1.0856	2.2875	2.0636	3.8454	2.8842
H10	3.0728	4.1317	3.1554	2.3128	4.4072	3.8829	2.4661	3.0415	1.7672		3.5506	2.8567	2.1610	1.0856	2.2875	2.0636	3.8454	2.8842
C11	3.4677	1.0793	1.0895	2.7832	1.1035	2.7210	3.4921	2.7720	2.8567	3.5506		2.5156	2.5633	3.1657	5.0000	4.4401	2.1349	1.5340
C12	1.0793	3.4677	2.7832	1.0895	2.7210	1.1035	2.7720	3.4921	3.5506	2.8567	2.5156		2.5633	3.1657	5.0000	4.4401	2.1349	1.5340
C13	2.8051	2.8051	2.8511	2.8511	3.5134	3.5134	1.0980	1.0980	2.1610	2.1610	2.5633	2.5633		1.5310	3.2311	2.3952	2.1436	1.5543
C14	3.4864	3.4864	2.8851	2.8851	4.1781	4.1781	2.1317	2.1317	1.0856	1.0856	3.1657	3.1657	1.5310		1.9407	1.4270	3.5156	2.6236
H15	5.1477	5.1477	4.5730	4.5730	6.0433	6.0433	3.4804	3.4804	2.2875	2.2875	5.0000	5.0000	3.2311	1.9407		0.9715	5.3550	4.5429
O16	4.5448	4.5448	4.2077	4.2077	5.4987	5.4987	2.5979	2.5979	2.0636	2.0636	4.4401	4.4401	2.3952	1.4270	0.9715		4.5387	3.8294
H17	2.4836	2.4836	3.0528	3.0528	2.4676	2.4676	2.4423	2.4423	3.8454	3.8454	2.1349	2.1349	2.1436	3.5156	5.3550	4.5387		1.0923
C18	2.1780	2.1780	2.1770	2.1770	2.1684	2.1684	2.1644	2.1644	2.8842	2.8842	1.5340	1.5340	1.5543	2.6236	4.5429	3.8294	1.0923

picture of 1-Butanol, 3-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C12	H4	108.407	H1	C12	H6	108.875
H1	C12	C18	111.728	H2	C11	H3	108.407
H2	C11	H5	108.875	H2	C11	C18	111.728
H3	C11	H5	107.156	H3	C11	C18	111.026
H4	C12	H6	107.156	H4	C12	C18	111.026
H5	C11	C18	109.517	H6	C12	C18	109.517
H7	C13	H8	109.495	H7	C13	C14	107.212
H7	C13	C18	108.147	H8	C13	C14	107.212
H8	C13	C18	108.147	H9	C14	H10	108.964
H9	C14	C13	110.200	H9	C14	O16	109.687
H10	C14	C13	110.200	H10	C14	O16	109.687
C11	C18	C12	110.162	C11	C18	C13	112.197
C11	C18	H17	107.567	C12	C18	C13	112.197
C12	C18	H17	107.567	C13	C14	O16	108.091
C13	C18	H17	106.878	C14	C13	C18	116.500
C14	O16	H15	106.472

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	H	0.152
2	H	0.152
3	H	0.146
4	H	0.146
5	H	0.151
6	H	0.151
7	H	0.155
8	H	0.155
9	H	0.130
10	H	0.130
11	C	-0.462
12	C	-0.462
13	C	-0.285
14	C	-0.020
15	H	0.408
16	O	-0.676
17	H	0.143
18	C	-0.114

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	8.989	-0.675	0.000
y	-0.675	8.121	0.000
z	0.000	0.000	8.007

<r²> (average value of r²) Å²

<r²>	223.656
(<r²>)^1/2	14.955

All results from a given calculation for C₅H₁₂O (1-Butanol, 3-methyl-)

using model chemistry: B2PLYP/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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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
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All results from a given calculation for C5H12O (1-Butanol, 3-methyl-)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₅H₁₂O (1-Butanol, 3-methyl-)