CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-311G*

	hartrees
Energy at 0K	-273.045111
Energy at 298.15K	-273.058577
Nuclear repulsion energy	263.736824

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 B3LYP/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3787	3659	6.10
2	A	3131	3025	20.02
3	A	3111	3006	32.92
4	A	3099	2995	46.88
5	A	3086	2982	104.17
6	A	3081	2977	20.55
7	A	3077	2973	10.65
8	A	3029	2927	38.30
9	A	3025	2923	48.68
10	A	3021	2920	20.62
11	A	3011	2909	9.88
12	A	2949	2850	48.83
13	A	1540	1489	8.19
14	A	1527	1476	5.19
15	A	1519	1468	14.51
16	A	1513	1462	5.26
17	A	1509	1458	2.11
18	A	1507	1457	4.95
19	A	1442	1393	7.45
20	A	1427	1379	7.45
21	A	1422	1375	17.31
22	A	1414	1367	2.74
23	A	1382	1336	5.54
24	A	1354	1308	1.13
25	A	1350	1305	17.49
26	A	1278	1235	31.32
27	A	1199	1159	4.47
28	A	1182	1142	15.20
29	A	1150	1112	4.89
30	A	1104	1067	70.57
31	A	1070	1033	17.92
32	A	999	966	3.95
33	A	972	939	2.48
34	A	949	917	15.74
35	A	940	908	3.73
36	A	892	862	8.84
37	A	787	760	2.42
38	A	527	510	4.13
39	A	461	446	9.35
40	A	415	401	1.41
41	A	372	360	7.09
42	A	367	355	2.51
43	A	293	283	79.16
44	A	286	277	41.53
45	A	244	236	1.22
46	A	227	219	0.50
47	A	212	205	0.39
48	A	80	78	1.55

Unscaled Zero Point Vibrational Energy (zpe) 36160.2 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 34941.6 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 B3LYP/6-311G*

A	B	C
0.14556	0.09907	0.06412

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

Geometric Data calculated at B3LYP/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.573	-1.152	0.070
H2	-2.541	-1.104	-0.437
H3	-1.093	-2.095	-0.191
H4	-1.767	-1.160	1.149
C5	1.658	1.059	-0.050
H6	1.327	2.020	0.350
H7	2.655	0.865	0.361
H8	1.757	1.146	-1.136
O9	1.241	-1.329	-0.144
H10	2.101	-1.457	0.271
C11	0.704	-0.080	0.310
H12	0.585	-0.111	1.406
C13	-0.692	0.043	-0.319
H14	-0.544	0.017	-1.407
C15	-1.380	1.364	0.048
H16	-1.466	1.480	1.135
H17	-0.850	2.237	-0.340
H18	-2.393	1.393	-0.361

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	O9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0940	1.0896	1.0962	3.9168	4.3071	4.6934	4.2218	2.8277	3.6922	2.5280	2.7428	1.5344	2.1464	2.5238	2.8412	3.4895	2.7086
H2	1.0940		1.7711	1.7659	4.7387	5.0339	5.6132	4.9009	3.7998	4.7088	3.4835	3.7619	2.1783	2.4865	2.7704	3.2100	3.7457	2.5024
H3	1.0896	1.7711		1.7678	4.1877	4.8048	4.8081	4.4182	2.4576	3.2903	2.7463	3.0500	2.1786	2.4978	3.4792	3.8310	4.3413	3.7261
H4	1.0962	1.7659	1.7678		4.2537	4.5085	4.9273	4.7915	3.2790	3.9781	2.8245	2.5880	2.1810	3.0682	2.7808	2.6570	3.8206	3.0312
C5	3.9168	4.7387	4.1877	4.2537		1.0924	1.0955	1.0937	2.4257	2.5750	1.5287	2.1547	2.5746	2.7882	3.0546	3.3672	2.7856	4.0768
H6	4.3071	5.0339	4.8048	4.5085	1.0924		1.7594	1.7770	3.3862	3.5632	2.1909	2.4919	2.9046	3.2560	2.8017	2.9508	2.2939	3.8395
H7	4.6934	5.6132	4.8081	4.9273	1.0955	1.7594		1.7678	2.6586	2.3894	2.1685	2.5164	3.5131	3.7518	4.0773	4.2373	3.8279	5.1267
H8	4.2218	4.9009	4.4182	4.7915	1.0937	1.7770	1.7678		2.7156	2.9789	2.1685	3.0688	2.8078	2.5772	3.3600	3.9563	2.9358	4.2293
O9	2.8277	3.7998	2.4576	3.2790	2.4257	3.3862	2.6586	2.7156		0.9634	1.4333	2.0775	2.3770	2.5675	3.7629	4.1050	4.1383	4.5459
H10	3.6922	4.7088	3.2903	3.9781	2.5750	3.5632	2.3894	2.9789	0.9634		1.9623	2.3237	3.2251	3.4618	4.4864	4.7006	4.7673	5.3594
C11	2.5280	3.4835	2.7463	2.8245	1.5287	2.1909	2.1685	2.1685	1.4333	1.9623		1.1031	1.5363	2.1246	2.5488	2.7966	2.8643	3.4947
H12	2.7428	3.7619	3.0500	2.5880	2.1547	2.4919	2.5164	3.0688	2.0775	2.3237	1.1031		2.1519	3.0337	2.8073	2.6097	3.2589	3.7755
C13	1.5344	2.1783	2.1786	2.1810	2.5746	2.9046	3.5131	2.8078	2.3770	3.2251	1.5363	2.1519		1.0983	1.5344	2.1857	2.2001	2.1723
H14	2.1464	2.4865	2.4978	3.0682	2.7882	3.2560	3.7518	2.5772	2.5675	3.4618	2.1246	3.0337	1.0983		2.1522	3.0740	2.4823	2.5316
C15	2.5238	2.7704	3.4792	2.7808	3.0546	2.8017	4.0773	3.3600	3.7629	4.4864	2.5488	2.8073	1.5344	2.1522		1.0959	1.0924	1.0933
H16	2.8412	3.2100	3.8310	2.6570	3.3672	2.9508	4.2373	3.9563	4.1050	4.7006	2.7966	2.6097	2.1857	3.0740	1.0959		1.7680	1.7619
H17	3.4895	3.7457	4.3413	3.8206	2.7856	2.2939	3.8279	2.9358	4.1383	4.7673	2.8643	3.2589	2.2001	2.4823	1.0924	1.7680		1.7595
H18	2.7086	2.5024	3.7261	3.0312	4.0768	3.8395	5.1267	4.2293	4.5459	5.3594	3.4947	3.7755	2.1723	2.5316	1.0933	1.7619	1.7595

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	110.829	C1	C13	H14	108.094
C1	C13	C15	110.658	H2	C1	H3	108.411
H2	C1	H4	107.469	H2	C1	C13	110.831
H3	C1	H4	107.957	H3	C1	C13	111.120
H4	C1	C13	110.917	C5	C11	O9	109.914
C5	C11	H12	108.837	C5	C11	C13	114.281
H6	C5	H7	107.049	H6	C5	H8	108.748
H6	C5	C11	112.343	H7	C5	H8	107.707
H7	C5	C11	110.355	H8	C5	C11	110.470
O9	C11	H12	109.293	O9	C11	C13	106.291
H10	O9	C11	108.316	C11	C13	H14	106.309
C11	C13	C15	112.209	H12	C11	C13	108.113
C13	C15	H16	111.307	C13	C15	H17	112.688
C13	C15	H18	110.396	H14	C13	C15	108.536
H16	C15	H17	107.797	H16	C15	H18	107.186
H17	C15	H18	107.220

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G* Charges (e)

Number	Element	Mulliken	ESP
1	C	-0.609	-0.505
2	H	0.200	0.114
3	H	0.232	0.128
4	H	0.191	0.104
5	C	-0.624	-0.467
6	H	0.210	0.113
7	H	0.191	0.107
8	H	0.213	0.113
9	O	-0.573	-0.707
10	H	0.379	0.434
11	C	0.043	0.351
12	H	0.172	-0.019
13	C	-0.221	0.432
14	H	0.198	-0.012
15	C	-0.623	-0.564
16	H	0.198	0.125
17	H	0.212	0.118
18	H	0.211	0.136

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

	x	y	z	Total
	0.900	0.899	0.899	1.558
CHELPG
AIM
ESP	0.887	0.919	0.912	1.569

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.964	-1.100	2.213
y	-1.100	-42.501	-1.378
z	2.213	-1.378	-40.345

Traceless
	x	y	z
x	4.459	-1.100	2.213
y	-1.100	-3.846	-1.378
z	2.213	-1.378	-0.613

Polar
3z²-r²	-1.226
x²-y²	5.537
xy	-1.100
xz	2.213
yz	-1.378

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

	x	y	z
x	10.117	0.101	0.119
y	0.101	9.371	-0.008
z	0.119	-0.008	8.203

<r²> (average value of r²) Å²

<r²>	196.664
(<r²>)^1/2	14.024

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

using model chemistry: B3LYP/6-311G*

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: B3LYP/6-311G*

States and conformations

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