CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G**

	hartrees
Energy at 0K	-272.123667
Energy at 298.15K	-272.137272
HF Energy	-271.205041
Nuclear repulsion energy	265.115478

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 MP2/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3879	3632	16.22
2	A	3251	3045	12.64
3	A	3239	3033	18.23
4	A	3226	3021	28.30
5	A	3211	3008	64.91
6	A	3210	3006	14.46
7	A	3205	3001	9.40
8	A	3123	2925	18.66
9	A	3122	2923	41.18
10	A	3118	2920	13.58
11	A	3116	2919	7.53
12	A	3045	2852	46.25
13	A	1577	1477	6.52
14	A	1566	1466	2.39
15	A	1559	1460	9.91
16	A	1554	1455	2.32
17	A	1549	1451	2.61
18	A	1548	1450	2.32
19	A	1474	1380	8.12
20	A	1463	1370	5.39
21	A	1457	1364	8.17
22	A	1449	1357	2.99
23	A	1414	1324	7.31
24	A	1389	1301	2.89
25	A	1369	1282	11.92
26	A	1302	1220	26.74
27	A	1234	1155	2.87
28	A	1219	1141	15.96
29	A	1185	1110	2.62
30	A	1133	1061	83.40
31	A	1122	1051	4.51
32	A	1017	952	3.34
33	A	1001	937	3.37
34	A	986	924	13.71
35	A	958	897	0.57
36	A	924	865	8.62
37	A	813	761	1.89
38	A	537	503	4.04
39	A	473	443	8.30
40	A	420	393	1.09
41	A	378	354	4.42
42	A	374	351	6.95
43	A	299	280	38.74
44	A	295	276	74.59
45	A	243	228	0.81
46	A	238	223	0.23
47	A	215	201	0.38
48	A	84	78	1.70

Unscaled Zero Point Vibrational Energy (zpe) 37279.4 cm^-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 34912.2 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 MP2/6-31G**

A	B	C
0.14672	0.10057	0.06498

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

Geometric Data calculated at MP2/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.560	-1.148	0.070
H2	-2.532	-1.087	-0.419
H3	-1.087	-2.086	-0.206
H4	-1.729	-1.152	1.149
C5	1.642	1.059	-0.052
H6	1.305	2.013	0.351
H7	2.637	0.865	0.352
H8	1.724	1.139	-1.135
O9	1.235	-1.325	-0.144
H10	2.095	-1.438	0.280
C11	0.697	-0.078	0.312
H12	0.568	-0.103	1.405
C13	-0.686	0.041	-0.322
H14	-0.531	0.015	-1.406
C15	-1.370	1.355	0.048
H16	-1.440	1.459	1.133
H17	-0.841	2.223	-0.342
H18	-2.383	1.378	-0.352

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	O9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0902	1.0864	1.0921	3.8907	4.2751	4.6634	4.1797	2.8088	3.6723	2.5100	2.7207	1.5266	2.1426	2.5104	2.8175	3.4711	2.6896
H2	1.0902		1.7703	1.7635	4.7078	4.9924	5.5792	4.8565	3.7849	4.6928	3.4619	3.7293	2.1654	2.4885	2.7446	3.1751	3.7174	2.4697
H3	1.0864	1.7703		1.7663	4.1665	4.7779	4.7841	4.3778	2.4438	3.2830	2.7358	3.0437	2.1673	2.4827	3.4622	3.8056	4.3179	3.7011
H4	1.0921	1.7635	1.7663		4.2061	4.4561	4.8746	4.7318	3.2379	3.9313	2.7823	2.5379	2.1621	3.0538	2.7618	2.6268	3.7951	3.0136
C5	3.8907	4.7078	4.1665	4.2061		1.0884	1.0913	1.0896	2.4207	2.5590	1.5219	2.1504	2.5554	2.7652	3.0280	3.3262	2.7574	4.0488
H6	4.2751	4.9924	4.7779	4.4561	1.0884		1.7577	1.7741	3.3752	3.5402	2.1771	2.4760	2.8820	3.2323	2.7712	2.9081	2.2651	3.8080
H7	4.6634	5.5792	4.7841	4.8746	1.0913	1.7577		1.7665	2.6479	2.3671	2.1569	2.5148	3.4897	3.7219	4.0481	4.1935	3.7975	5.0951
H8	4.1797	4.8565	4.3778	4.7318	1.0896	1.7741	1.7665		2.7009	2.9627	2.1513	3.0546	2.7709	2.5345	3.3201	3.9069	2.8957	4.1885
O9	2.8088	3.7849	2.4438	3.2379	2.4207	3.3752	2.6479	2.7009		0.9650	1.4329	2.0822	2.3642	2.5516	3.7428	4.0669	4.1157	4.5212
H10	3.6723	4.6928	3.2830	3.9313	2.5590	3.5402	2.3671	2.9627	0.9650		1.9501	2.3186	3.2066	3.4423	4.4563	4.6492	4.7334	5.3270
C11	2.5100	3.4619	2.7358	2.7823	1.5219	2.1771	2.1569	2.1513	1.4329	1.9501		1.1008	1.5266	2.1142	2.5292	2.7579	2.8438	3.4712
H12	2.7207	3.7293	3.0437	2.5379	2.1504	2.4760	2.5148	3.0546	2.0822	2.3186	1.1008		2.1393	3.0205	2.7792	2.5590	3.2325	3.7404
C13	1.5266	2.1654	2.1673	2.1621	2.5554	2.8820	3.4897	2.7709	2.3642	3.2066	1.5266	2.1393		1.0952	1.5272	2.1672	2.1875	2.1604
H14	2.1426	2.4885	2.4827	3.0538	2.7652	3.2323	3.7219	2.5345	2.5516	3.4423	2.1142	3.0205	1.0952		2.1481	3.0590	2.4699	2.5292
C15	2.5104	2.7446	3.4622	2.7618	3.0280	2.7712	4.0481	3.3201	3.7428	4.4563	2.5292	2.7792	1.5272	2.1481		1.0920	1.0886	1.0897
H16	2.8175	3.1751	3.8056	2.6268	3.3262	2.9081	4.1935	3.9069	4.0669	4.6492	2.7579	2.5590	2.1672	3.0590	1.0920		1.7664	1.7609
H17	3.4711	3.7174	4.3179	3.7951	2.7574	2.2651	3.7975	2.8957	4.1157	4.7334	2.8438	3.2325	2.1875	2.4699	1.0886	1.7664		1.7586
H18	2.6896	2.4697	3.7011	3.0136	4.0488	3.8080	5.0951	4.1885	4.5212	5.3270	3.4712	3.7404	2.1604	2.5292	1.0897	1.7609	1.7586

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	110.587	C1	C13	H14	108.486
C1	C13	C15	110.583	H2	C1	H3	108.845
H2	C1	H4	107.825	H2	C1	C13	110.576
H3	C1	H4	108.352	H3	C1	C13	110.955
H4	C1	C13	110.199	C5	C11	O9	109.982
C5	C11	H12	109.106	C5	C11	C13	113.907
H6	C5	H7	107.498	H6	C5	H8	109.086
H6	C5	C11	111.970	H7	C5	H8	108.189
H7	C5	C11	110.170	H8	C5	C11	109.826
O9	C11	H12	109.839	O9	C11	C13	105.995
H10	O9	C11	107.214	C11	C13	H14	106.316
C11	C13	C15	111.831	H12	C11	C13	107.922
C13	C15	H16	110.578	C13	C15	H17	112.413
C13	C15	H18	110.170	H14	C13	C15	108.879
H16	C15	H17	108.204	H16	C15	H18	107.636
H17	C15	H18	107.673

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-31G**

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

using model chemistry: MP2/6-31G**

States and conformations

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