CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-273.021444
Energy at 298.15K	-273.034692
HF Energy	-273.021444
Nuclear repulsion energy	263.813679

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

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3784	3651	9.34
2	A	3133	3023	19.02
3	A	3117	3008	29.14
4	A	3105	2997	39.27
5	A	3093	2985	90.81
6	A	3091	2982	16.35
7	A	3087	2979	9.56
8	A	3027	2921	27.25
9	A	3024	2918	44.69
10	A	3022	2916	24.03
11	A	3012	2907	14.72
12	A	2935	2833	51.19
13	A	1530	1476	5.08
14	A	1518	1465	1.62
15	A	1509	1457	9.00
16	A	1507	1454	2.27
17	A	1501	1448	2.62
18	A	1500	1447	2.20
19	A	1430	1380	6.59
20	A	1413	1364	6.37
21	A	1409	1359	6.65
22	A	1400	1351	0.46
23	A	1368	1320	5.55
24	A	1342	1295	3.19
25	A	1332	1286	15.65
26	A	1268	1224	25.15
27	A	1193	1151	3.33
28	A	1176	1135	12.49
29	A	1146	1106	5.67
30	A	1089	1051	71.56
31	A	1069	1032	11.15
32	A	982	948	3.16
33	A	962	929	3.69
34	A	945	912	13.82
35	A	922	890	0.59
36	A	890	858	8.18
37	A	778	751	1.51
38	A	510	492	3.25
39	A	450	434	7.47
40	A	397	383	1.17
41	A	352	340	2.02
42	A	347	335	3.99
43	A	277	267	5.18
44	A	255	246	89.89
45	A	230	222	0.28
46	A	215	207	0.19
47	A	202	195	0.42
48	A	76	74	1.63

Unscaled Zero Point Vibrational Energy (zpe) 35957.9 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 34699.4 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 TPSSh/6-31G(2df,p)

A	B	C
0.14549	0.09937	0.06427

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.572	-1.148	0.066
H2	-2.541	-1.093	-0.442
H3	-1.090	-2.092	-0.198
H4	-1.762	-1.152	1.146
C5	1.660	1.052	-0.057
H6	1.324	2.017	0.337
H7	2.656	0.858	0.360
H8	1.758	1.130	-1.145
O9	1.226	-1.335	-0.137
H10	2.096	-1.443	0.267
C11	0.702	-0.082	0.314
H12	0.576	-0.102	1.412
C13	-0.689	0.046	-0.324
H14	-0.539	0.025	-1.413
C15	-1.371	1.368	0.054
H16	-1.462	1.467	1.143
H17	-0.827	2.241	-0.320
H18	-2.383	1.404	-0.365

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	O9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0955	1.0919	1.0975	3.9116	4.2983	4.6888	4.2117	2.8117	3.6852	2.5239	2.7419	1.5351	2.1512	2.5237	2.8297	3.4907	2.7120
H2	1.0955		1.7781	1.7703	4.7327	5.0215	5.6087	4.8900	3.7875	4.7040	3.4804	3.7593	2.1774	2.4899	2.7692	3.1977	3.7501	2.5030
H3	1.0919	1.7781		1.7724	4.1798	4.7955	4.8010	4.4029	2.4379	3.2850	2.7416	3.0540	2.1787	2.5019	3.4801	3.8207	4.3420	3.7307
H4	1.0975	1.7703	1.7724		4.2448	4.4971	4.9172	4.7799	3.2574	3.9677	2.8127	2.5765	2.1794	3.0711	2.7746	2.6360	3.8128	3.0340
C5	3.9116	4.7327	4.1798	4.2448		1.0944	1.0970	1.0953	2.4282	2.5537	1.5302	2.1598	2.5693	2.7802	3.0496	3.3704	2.7686	4.0695
H6	4.2983	5.0215	4.7955	4.4971	1.0944		1.7652	1.7807	3.3869	3.5454	2.1890	2.4910	2.8937	3.2404	2.7870	2.9525	2.2602	3.8221
H7	4.6888	5.6087	4.8010	4.9172	1.0970	1.7652		1.7737	2.6652	2.3701	2.1685	2.5209	3.5093	3.7476	4.0709	4.2358	3.8083	5.1196
H8	4.2117	4.8900	4.4029	4.7799	1.0953	1.7807	1.7737		2.7157	2.9538	2.1705	3.0743	2.7990	2.5626	3.3593	3.9645	2.9318	4.2222
O9	2.8117	3.7875	2.4379	3.2574	2.4282	3.3869	2.6652	2.7157		0.9648	1.4316	2.0839	2.3688	2.5680	3.7539	4.0887	4.1275	4.5366
H10	3.6852	4.7040	3.2850	3.9677	2.5537	3.5454	2.3701	2.9538	0.9648		1.9486	2.3282	3.2127	3.4523	4.4686	4.6791	4.7387	5.3444
C11	2.5239	3.4804	2.7416	2.8127	1.5302	2.1890	2.1685	2.1705	1.4316	1.9486		1.1049	1.5359	2.1295	2.5435	2.7874	2.8521	3.4908
H12	2.7419	3.7593	3.0540	2.5765	2.1598	2.4910	2.5209	3.0743	2.0839	2.3282	1.1049		2.1526	3.0391	2.7921	2.5858	3.2332	3.7651
C13	1.5351	2.1774	2.1787	2.1794	2.5693	2.8937	3.5093	2.7990	2.3688	3.2127	1.5359	2.1526		1.0993	1.5348	2.1835	2.1989	2.1713
H14	2.1512	2.4899	2.5019	3.0711	2.7802	3.2404	3.7476	2.5626	2.5680	3.4523	2.1295	3.0391	1.0993		2.1556	3.0760	2.4871	2.5296
C15	2.5237	2.7692	3.4801	2.7746	3.0496	2.7870	4.0709	3.3593	3.7539	4.4686	2.5435	2.7921	1.5348	2.1556		1.0974	1.0944	1.0951
H16	2.8297	3.1977	3.8207	2.6360	3.3704	2.9525	4.2358	3.9645	4.0887	4.6791	2.7874	2.5858	2.1835	3.0760	1.0974		1.7729	1.7675
H17	3.4907	3.7501	4.3420	3.8128	2.7686	2.2602	3.8083	2.9318	4.1275	4.7387	2.8521	3.2332	2.1989	2.4871	1.0944	1.7729		1.7669
H18	2.7120	2.5030	3.7307	3.0340	4.0695	3.8221	5.1196	4.2222	4.5366	5.3444	3.4908	3.7651	2.1713	2.5296	1.0951	1.7675	1.7669

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	110.536	C1	C13	H14	108.353
C1	C13	C15	110.586	H2	C1	H3	108.762
H2	C1	H4	107.657	H2	C1	C13	110.618
H3	C1	H4	108.098	H3	C1	C13	110.943
H4	C1	C13	110.658	C5	C11	O9	110.095
C5	C11	H12	109.033	C5	C11	C13	113.853
H6	C5	H7	107.322	H6	C5	H8	108.823
H6	C5	C11	111.962	H7	C5	H8	108.001
H7	C5	C11	110.171	H8	C5	C11	110.430
O9	C11	H12	109.814	O9	C11	C13	105.871
H10	O9	C11	107.195	C11	C13	H14	106.646
C11	C13	C15	111.849	H12	C11	C13	108.088
C13	C15	H16	111.009	C13	C15	H17	112.430
C13	C15	H18	110.183	H14	C13	C15	108.715
H16	C15	H17	107.971	H16	C15	H18	107.445
H17	C15	H18	107.608

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

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

States and conformations

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