CCCBDB calculation results Page

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

Energy calculated at MP3=FULL/6-31G*

	hartrees
Energy at 0K	-272.101157
Energy at 298.15K	-272.114764
HF Energy	-271.181184
Nuclear repulsion energy	264.599186

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 MP3=FULL/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3815	3580	15.69
2	A	3214	3016	13.05
3	A	3199	3002	19.84
4	A	3185	2989	30.15
5	A	3171	2975	76.03
6	A	3169	2974	7.73
7	A	3163	2968	10.34
8	A	3098	2907	11.20
9	A	3097	2906	46.46
10	A	3093	2902	12.46
11	A	3086	2896	10.81
12	A	3024	2838	42.40
13	A	1580	1483	7.37
14	A	1569	1472	3.91
15	A	1562	1465	12.34
16	A	1556	1460	4.22
17	A	1552	1457	2.99
18	A	1551	1455	3.24
19	A	1491	1399	10.97
20	A	1479	1388	5.82
21	A	1471	1380	10.24
22	A	1465	1374	7.29
23	A	1428	1340	7.16
24	A	1402	1315	1.09
25	A	1387	1301	19.58
26	A	1317	1236	31.87
27	A	1239	1162	4.11
28	A	1227	1152	20.22
29	A	1197	1123	5.09
30	A	1152	1081	76.95
31	A	1128	1058	4.18
32	A	1023	960	4.14
33	A	1005	943	3.40
34	A	993	932	11.29
35	A	964	904	0.86
36	A	929	872	6.06
37	A	816	766	2.14
38	A	543	509	4.13
39	A	477	447	8.54
40	A	425	399	0.94
41	A	382	359	5.66
42	A	378	355	5.73
43	A	298	280	63.09
44	A	296	278	59.00
45	A	241	226	1.04
46	A	236	221	0.10
47	A	215	201	0.37
48	A	83	78	1.75

Unscaled Zero Point Vibrational Energy (zpe) 37184.1 cm^-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 34889.9 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 MP3=FULL/6-31G*

A	B	C
0.14652	0.10002	0.06473

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

Geometric Data calculated at MP3=FULL/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.567	-1.144	0.072
H2	-2.542	-1.076	-0.422
H3	-1.098	-2.090	-0.205
H4	-1.739	-1.148	1.155
C5	1.642	1.058	-0.050
H6	1.305	2.014	0.361
H7	2.642	0.859	0.352
H8	1.723	1.146	-1.138
O9	1.230	-1.327	-0.147
H10	2.080	-1.471	0.291
C11	0.699	-0.086	0.311
H12	0.567	-0.110	1.407
C13	-0.684	0.041	-0.323
H14	-0.532	0.014	-1.411
C15	-1.360	1.363	0.049
H16	-1.437	1.466	1.138
H17	-0.817	2.229	-0.339
H18	-2.374	1.394	-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		1.0952	1.0915	1.0969	3.8938	4.2781	4.6702	4.1875	2.8120	3.6684	2.5122	2.7214	1.5295	2.1473	2.5151	2.8223	3.4800	2.6982
H2	1.0952		1.7776	1.7718	4.7117	4.9959	5.5879	4.8626	3.7908	4.6936	3.4674	3.7345	2.1699	2.4914	2.7506	3.1806	3.7295	2.4765
H3	1.0915	1.7776		1.7742	4.1763	4.7889	4.7956	4.3934	2.4509	3.2757	2.7404	3.0482	2.1738	2.4897	3.4714	3.8162	4.3303	3.7134
H4	1.0969	1.7718	1.7742		4.2128	4.4599	4.8855	4.7442	3.2472	3.9287	2.7899	2.5413	2.1707	3.0647	2.7698	2.6318	3.8066	3.0278
C5	3.8938	4.7117	4.1763	4.2128		1.0936	1.0963	1.0947	2.4223	2.5894	1.5260	2.1540	2.5538	2.7693	3.0188	3.3255	2.7389	4.0423
H6	4.2781	4.9959	4.7889	4.4599	1.0936		1.7672	1.7817	3.3801	3.5710	2.1864	2.4793	2.8840	3.2424	2.7607	2.9021	2.2444	3.8001
H7	4.6702	5.5879	4.7956	4.8855	1.0963	1.7672		1.7739	2.6500	2.3980	2.1615	2.5213	3.4920	3.7280	4.0452	4.1989	3.7844	5.0953
H8	4.1875	4.8626	4.3934	4.7442	1.0947	1.7817	1.7739		2.7092	3.0031	2.1601	3.0639	2.7717	2.5382	3.3106	3.9077	2.8747	4.1778
O9	2.8120	3.7908	2.4509	3.2472	2.4223	3.3801	2.6500	2.7092		0.9669	1.4252	2.0825	2.3599	2.5491	3.7391	4.0708	4.1079	4.5213
H10	3.6684	4.6936	3.2757	3.9287	2.5894	3.5710	2.3980	3.0031	0.9669		1.9558	2.3211	3.2104	3.4528	4.4634	4.6604	4.7416	5.3363
C11	2.5122	3.4674	2.7404	2.7899	1.5260	2.1864	2.1615	2.1601	1.4252	1.9558		1.1041	1.5273	2.1187	2.5313	2.7677	2.8431	3.4770
H12	2.7214	3.7345	3.0482	2.5413	2.1540	2.4793	2.5213	3.0639	2.0825	2.3211	1.1041		2.1406	3.0268	2.7795	2.5642	3.2302	3.7470
C13	1.5295	2.1699	2.1738	2.1707	2.5538	2.8840	3.4920	2.7717	2.3599	3.2104	1.5273	2.1406		1.0987	1.5299	2.1755	2.1924	2.1650
H14	2.1473	2.4914	2.4897	3.0647	2.7693	3.2424	3.7280	2.5382	2.5491	3.4528	2.1187	3.0268	1.0987		2.1530	3.0702	2.4779	2.5302
C15	2.5151	2.7506	3.4714	2.7698	3.0188	2.7607	4.0452	3.3106	3.7391	4.4634	2.5313	2.7795	1.5299	2.1530		1.0968	1.0938	1.0946
H16	2.8223	3.1806	3.8162	2.6318	3.3255	2.9021	4.1989	3.9077	4.0708	4.6604	2.7677	2.5642	2.1755	3.0702	1.0968		1.7742	1.7692
H17	3.4800	3.7295	4.3303	3.8066	2.7389	2.2444	3.7844	2.8747	4.1079	4.7416	2.8431	3.2302	2.1924	2.4779	1.0938	1.7742		1.7674
H18	2.6982	2.4765	3.7134	3.0278	4.0423	3.8001	5.0953	4.1778	4.5213	5.3363	3.4770	3.7470	2.1650	2.5302	1.0946	1.7692	1.7674

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	110.540	C1	C13	H14	108.468
C1	C13	C15	110.588	H2	C1	H3	108.763
H2	C1	H4	107.853	H2	C1	C13	110.438
H3	C1	H4	108.337	H3	C1	C13	110.965
H4	C1	C13	110.397	C5	C11	O9	110.282
C5	C11	H12	108.908	C5	C11	C13	113.525
H6	C5	H7	107.604	H6	C5	H8	109.018
H6	C5	C11	112.101	H7	C5	H8	108.125
H7	C5	C11	109.949	H8	C5	C11	109.936
O9	C11	H12	110.201	O9	C11	C13	106.071
H10	O9	C11	108.158	C11	C13	H14	106.429
C11	C13	C15	111.783	H12	C11	C13	107.789
C13	C15	H16	110.750	C13	C15	H17	112.292
C13	C15	H18	110.054	H14	C13	C15	108.879
H16	C15	H17	108.174	H16	C15	H18	107.678
H17	C15	H18	107.731

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP3=FULL/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: MP3=FULL/6-31G*

States and conformations

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