CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-272.910046
Energy at 298.15K	-272.923413
Nuclear repulsion energy	264.509790

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 B3PW91/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3860	3711	16.17
2	A	3153	3031	13.91
3	A	3138	3017	21.70
4	A	3127	3007	31.21
5	A	3113	2992	77.31
6	A	3110	2990	11.40
7	A	3107	2987	5.10
8	A	3041	2924	33.88
9	A	3037	2920	30.50
10	A	3036	2918	16.61
11	A	3025	2908	12.10
12	A	2944	2830	49.19
13	A	1514	1456	5.93
14	A	1501	1443	2.42
15	A	1493	1436	10.29
16	A	1490	1432	5.15
17	A	1482	1425	3.42
18	A	1481	1424	2.39
19	A	1425	1370	9.19
20	A	1406	1352	4.98
21	A	1398	1344	13.05
22	A	1391	1337	3.22
23	A	1368	1315	6.04
24	A	1339	1287	1.15
25	A	1331	1280	18.37
26	A	1271	1222	24.85
27	A	1192	1146	4.89
28	A	1179	1133	13.86
29	A	1157	1112	7.48
30	A	1103	1060	80.51
31	A	1082	1041	6.54
32	A	984	946	4.55
33	A	967	929	4.52
34	A	953	916	9.69
35	A	926	890	0.73
36	A	901	866	6.26
37	A	787	757	1.77
38	A	523	503	3.14
39	A	460	443	7.54
40	A	409	393	0.68
41	A	364	350	1.72
42	A	360	346	3.88
43	A	286	275	6.07
44	A	263	253	93.53
45	A	237	228	0.32
46	A	220	211	0.60
47	A	207	199	0.41
48	A	80	77	1.56

Unscaled Zero Point Vibrational Energy (zpe) 36108.5 cm^-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 34714.7 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 B3PW91/6-31G(2df,p)

A	B	C
0.14643	0.09982	0.06459

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

Geometric Data calculated at B3PW91/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.571	-1.145	0.068
H2	-2.540	-1.092	-0.439
H3	-1.092	-2.091	-0.194
H4	-1.762	-1.149	1.148
C5	1.653	1.052	-0.053
H6	1.317	2.011	0.352
H7	2.651	0.860	0.359
H8	1.749	1.142	-1.140
O9	1.231	-1.329	-0.136
H10	2.108	-1.426	0.242
C11	0.703	-0.086	0.308
H12	0.574	-0.104	1.407
C13	-0.689	0.044	-0.321
H14	-0.540	0.020	-1.410
C15	-1.370	1.362	0.050
H16	-1.450	1.472	1.139
H17	-0.836	2.235	-0.337
H18	-2.386	1.393	-0.355

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	O9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0950	1.0915	1.0972	3.9031	4.2869	4.6831	4.2080	2.8150	3.6936	2.5199	2.7347	1.5302	2.1454	2.5156	2.8308	3.4824	2.6995
H2	1.0950		1.7757	1.7683	4.7253	5.0129	5.6035	4.8864	3.7905	4.7096	3.4770	3.7527	2.1749	2.4857	2.7630	3.2023	3.7395	2.4917
H3	1.0915	1.7757		1.7708	4.1751	4.7877	4.7986	4.4063	2.4455	3.2975	2.7375	3.0473	2.1759	2.4976	3.4727	3.8209	4.3353	3.7199
H4	1.0972	1.7683	1.7708		4.2369	4.4834	4.9132	4.7762	3.2617	3.9843	2.8130	2.5728	2.1756	3.0667	2.7691	2.6403	3.8100	3.0191
C5	3.9031	4.7253	4.1751	4.2369		1.0935	1.0967	1.0952	2.4194	2.5367	1.5258	2.1519	2.5641	2.7782	3.0405	3.3506	2.7702	4.0648
H6	4.2869	5.0129	4.7877	4.4834	1.0935		1.7620	1.7793	3.3760	3.5284	2.1851	2.4774	2.8888	3.2429	2.7801	2.9267	2.2712	3.8200
H7	4.6831	5.6035	4.7986	4.9132	1.0967	1.7620		1.7723	2.6560	2.3528	2.1664	2.5183	3.5054	3.7447	4.0640	4.2195	3.8123	5.1156
H8	4.2080	4.8864	4.4063	4.7762	1.0952	1.7793	1.7723		2.7171	2.9388	2.1679	3.0690	2.7964	2.5635	3.3451	3.9414	2.9185	4.2159
O9	2.8150	3.7905	2.4455	3.2617	2.4194	3.3760	2.6560	2.7171		0.9601	1.4215	2.0761	2.3676	2.5654	3.7471	4.0815	4.1244	4.5322
H10	3.6936	4.7096	3.2975	3.9843	2.5367	3.5284	2.3528	2.9388	0.9601		1.9427	2.3356	3.2098	3.4404	4.4618	4.6759	4.7332	5.3388
C11	2.5199	3.4770	2.7375	2.8130	1.5258	2.1851	2.1664	2.1679	1.4215	1.9427		1.1060	1.5336	2.1240	2.5419	2.7846	2.8585	3.4888
H12	2.7347	3.7527	3.0473	2.5728	2.1519	2.4774	2.5183	3.0690	2.0761	2.3356	1.1060		2.1458	3.0322	2.7876	2.5798	3.2405	3.7567
C13	1.5302	2.1749	2.1759	2.1756	2.5641	2.8888	3.5054	2.7964	2.3676	3.2098	1.5336	2.1458		1.0995	1.5296	2.1797	2.1958	2.1682
H14	2.1454	2.4857	2.4976	3.0667	2.7782	3.2429	3.7447	2.5635	2.5654	3.4404	2.1240	3.0322	1.0995		2.1502	3.0717	2.4787	2.5308
C15	2.5156	2.7630	3.4727	2.7691	3.0405	2.7801	4.0640	3.3451	3.7471	4.4618	2.5419	2.7876	1.5296	2.1502		1.0971	1.0938	1.0947
H16	2.8308	3.2023	3.8209	2.6403	3.3506	2.9267	4.2195	3.9414	4.0815	4.6759	2.7846	2.5798	2.1797	3.0717	1.0971		1.7713	1.7652
H17	3.4824	3.7395	4.3353	3.8100	2.7702	2.2712	3.8123	2.9185	4.1244	4.7332	2.8585	3.2405	2.1958	2.4787	1.0938	1.7713		1.7640
H18	2.6995	2.4917	3.7199	3.0191	4.0648	3.8200	5.1156	4.2159	4.5322	5.3388	3.4888	3.7567	2.1682	2.5308	1.0947	1.7652	1.7640

picture of 2-Butanol, 3-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C13	C11	110.664	C1	C13	H14	108.220
C1	C13	C15	110.598	H2	C1	H3	108.605
H2	C1	H4	107.528	H2	C1	C13	110.788
H3	C1	H4	108.007	H3	C1	C13	111.078
H4	C1	C13	110.712	C5	C11	O9	110.299
C5	C11	H12	108.658	C5	C11	C13	113.882
H6	C5	H7	107.115	H6	C5	H8	108.772
H6	C5	C11	112.018	H7	C5	H8	107.917
H7	C5	C11	110.329	H8	C5	C11	110.541
O9	C11	H12	109.827	O9	C11	C13	106.431
H10	O9	C11	107.738	C11	C13	H14	106.375
C11	C13	C15	112.165	H12	C11	C13	107.664
C13	C15	H16	111.092	C13	C15	H17	112.599
C13	C15	H18	110.325	H14	C13	C15	108.633
H16	C15	H17	107.899	H16	C15	H18	107.285
H17	C15	H18	107.420

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.452
2	H	0.128
3	H	0.159
4	H	0.127
5	C	-0.475
6	H	0.142
7	H	0.125
8	H	0.146
9	O	-0.463
10	H	0.296
11	C	0.129
12	H	0.084
13	C	-0.006
14	H	0.109
15	C	-0.460
16	H	0.134
17	H	0.137
18	H	0.139

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

	x	y	z	Total
	0.822	0.836	0.702	1.367
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.769	-0.929	1.777
y	-0.929	-41.046	-1.087
z	1.777	-1.087	-39.054

Traceless
	x	y	z
x	4.281	-0.929	1.777
y	-0.929	-3.635	-1.087
z	1.777	-1.087	-0.646

Polar
3z²-r²	-1.293
x²-y²	5.277
xy	-0.929
xz	1.777
yz	-1.087

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

	x	y	z
x	9.832	0.052	0.094
y	0.052	9.023	-0.007
z	0.094	-0.007	7.830

<r²> (average value of r²) Å²

<r²>	194.654
(<r²>)^1/2	13.952

All results from a given calculation for C₅H₁₂O (2-Butanol, 3-methyl-)

using model chemistry: B3PW91/6-31G(2df,p)

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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All results from a given calculation for C5H12O (2-Butanol, 3-methyl-)

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₁₂O (2-Butanol, 3-methyl-)