CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-31G*

	hartrees
Energy at 0K	-50.912726
Energy at 298.15K	-50.926163
HF Energy	-50.113733
Nuclear repulsion energy	151.118876

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/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3787	3595	15.98
2	A	3204	3042	18.81
3	A	3194	3033	27.18
4	A	3182	3021	40.73
5	A	3171	3011	98.80
6	A	3168	3008	19.01
7	A	3165	3005	10.19
8	A	3108	2951	23.09
9	A	3077	2922	17.02
10	A	3075	2919	52.02
11	A	3074	2919	14.77
12	A	3044	2890	52.97
13	A	1549	1471	7.64
14	A	1534	1457	4.81
15	A	1529	1452	15.78
16	A	1519	1442	2.05
17	A	1518	1441	5.24
18	A	1514	1437	4.58
19	A	1459	1385	11.40
20	A	1448	1375	6.61
21	A	1436	1364	5.83
22	A	1435	1362	8.89
23	A	1382	1312	8.32
24	A	1365	1296	1.81
25	A	1351	1283	18.36
26	A	1291	1226	23.55
27	A	1220	1159	6.87
28	A	1204	1143	12.33
29	A	1165	1106	2.87
30	A	1124	1067	88.76
31	A	1107	1051	4.13
32	A	1005	954	7.19
33	A	990	940	3.03
34	A	976	926	12.13
35	A	948	900	0.83
36	A	910	864	11.11
37	A	805	764	1.70
38	A	524	498	3.68
39	A	462	438	9.47
40	A	411	390	0.70
41	A	374	355	0.43
42	A	365	346	9.38
43	A	296	281	100.14
44	A	290	275	30.68
45	A	233	221	1.04
46	A	223	211	0.18
47	A	207	197	0.36
48	A	81	77	2.51

Unscaled Zero Point Vibrational Energy (zpe) 36749.6 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 34890.0 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/CEP-31G*

A	B	C
0.14329	0.09857	0.06367

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

Geometric Data calculated at MP2/CEP-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.591	-1.153	0.075
H2	-2.575	-1.081	-0.424
H3	-1.124	-2.113	-0.196
H4	-1.762	-1.144	1.169
C5	1.655	1.062	-0.040
H6	1.322	2.014	0.409
H7	2.671	0.850	0.346
H8	1.715	1.181	-1.136
O9	1.243	-1.352	-0.168
H10	2.125	-1.457	0.240
C11	0.698	-0.094	0.313
H12	0.570	-0.147	1.417
C13	-0.693	0.034	-0.335
H14	-0.535	0.001	-1.431
C15	-1.371	1.372	0.039
H16	-1.428	1.488	1.138
H17	-0.833	2.243	-0.374
H18	-2.402	1.396	-0.358

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	O9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.1051	1.1013	1.1067	3.9314	4.3160	4.7168	4.2245	2.8517	3.7326	2.5338	2.7359	1.5446	2.1719	2.5353	2.8517	3.5088	2.7094
H2	1.1051		1.7942	1.7890	4.7572	5.0456	5.6423	4.9018	3.8360	4.7615	3.4973	3.7621	2.1897	2.5195	2.7722	3.2181	3.7535	2.4842
H3	1.1013	1.7942		1.7911	4.2221	4.8353	4.8449	4.4490	2.4867	3.3438	2.7670	3.0561	2.1946	2.5183	3.5018	3.8523	4.3696	3.7375
H4	1.1067	1.7890	1.7911		4.2425	4.4789	4.9295	4.7755	3.2952	4.0088	2.8083	2.5485	2.1893	3.0944	2.7860	2.6534	3.8362	3.0313
C5	3.9314	4.7572	4.2221	4.2425		1.1038	1.1066	1.1047	2.4522	2.5772	1.5412	2.1813	2.5796	2.8028	3.0425	3.3281	2.7751	4.0829
H6	4.3160	5.0456	4.8353	4.4789	1.1038		1.7824	1.7985	3.4161	3.5664	2.2006	2.5001	2.9208	3.2989	2.7926	2.8937	2.3048	3.8517
H7	4.7168	5.6423	4.8449	4.9295	1.1066	1.7824		1.7937	2.6743	2.3728	2.1868	2.5598	3.5272	3.7618	4.0863	4.2234	3.8390	5.1498
H8	4.2245	4.9018	4.4490	4.7755	1.1047	1.7985	1.7937		2.7527	3.0030	2.1816	3.0970	2.7845	2.5575	3.3075	3.8921	2.8646	4.1955
O9	2.8517	3.8360	2.4867	3.2952	2.4522	3.4161	2.6743	2.7527		0.9774	1.4527	2.1016	2.3872	2.5670	3.7813	4.1123	4.1575	4.5688
H10	3.7326	4.7615	3.3438	4.0088	2.5772	3.5664	2.3728	3.0030	0.9774		1.9743	2.3494	3.2398	3.4633	4.5019	4.7020	4.7774	5.3841
C11	2.5338	3.4973	2.7670	2.8083	1.5412	2.2006	2.1868	2.1816	1.4527	1.9743		1.1126	1.5403	2.1382	2.5510	2.7764	2.8782	3.5045
H12	2.7359	3.7621	3.0561	2.5485	2.1813	2.5001	2.5598	3.0970	2.1016	2.3494	1.1126		2.1676	3.0585	2.8239	2.5973	3.3003	3.7896
C13	1.5446	2.1897	2.1946	2.1893	2.5796	2.9208	3.5272	2.7845	2.3872	3.2398	1.5403	2.1676		1.1076	1.5458	2.1966	2.2138	2.1851
H14	2.1719	2.5195	2.5183	3.0944	2.8028	3.2989	3.7618	2.5575	2.5670	3.4633	2.1382	3.0585	1.1076		2.1769	3.0999	2.4966	2.5658
C15	2.5353	2.7722	3.5018	2.7860	3.0425	2.7926	4.0863	3.3075	3.7813	4.5019	2.5510	2.8239	1.5458	2.1769		1.1068	1.1035	1.1048
H16	2.8517	3.2181	3.8523	2.6534	3.3281	2.8937	4.2234	3.8921	4.1123	4.7020	2.7764	2.5973	2.1966	3.0999	1.1068		1.7920	1.7866
H17	3.5088	3.7535	4.3696	3.8362	2.7751	2.3048	3.8390	2.8646	4.1575	4.7774	2.8782	3.3003	2.2138	2.4966	1.1035	1.7920		1.7827
H18	2.7094	2.4842	3.7375	3.0313	4.0829	3.8517	5.1498	4.1955	4.5688	5.3841	3.5045	3.7896	2.1851	2.5658	1.1048	1.7866	1.7827

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	110.445	C1	C13	H14	108.833
C1	C13	C15	110.245	H2	C1	H3	108.815
H2	C1	H4	107.965	H2	C1	C13	110.356
H3	C1	H4	108.418	H3	C1	C13	110.971
H4	C1	C13	110.236	C5	C11	O9	109.946
C5	C11	H12	109.503	C5	C11	C13	113.678
H6	C5	H7	107.486	H6	C5	H8	109.053
H6	C5	C11	111.530	H7	C5	H8	108.423
H7	C5	C11	110.278	H8	C5	C11	109.984
O9	C11	H12	109.305	O9	C11	C13	105.769
H10	O9	C11	107.039	C11	C13	H14	106.564
C11	C13	C15	111.505	H12	C11	C13	108.515
C13	C15	H16	110.718	C13	C15	H17	112.280
C13	C15	H18	109.929	H14	C13	C15	109.139
H16	C15	H17	108.336	H16	C15	H18	107.767
H17	C15	H18	107.655

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

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

States and conformations

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