CCCBDB calculation results Page

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

Energy calculated at MP2/3-21G*

	hartrees
Energy at 0K	-270.268623
Energy at 298.15K	-270.282185
HF Energy	-269.686010
Nuclear repulsion energy	262.047060

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 MP2/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3502	3331	0.96
2	A	3203	3047	7.95
3	A	3183	3028	18.29
4	A	3159	3005	30.19
5	A	3150	2996	48.12
6	A	3148	2994	30.41
7	A	3140	2987	6.01
8	A	3092	2941	19.33
9	A	3081	2931	12.06
10	A	3076	2926	24.30
11	A	3074	2925	10.67
12	A	3023	2875	38.01
13	A	1618	1539	9.65
14	A	1610	1532	2.72
15	A	1600	1522	10.84
16	A	1597	1519	5.95
17	A	1594	1516	0.61
18	A	1591	1514	4.11
19	A	1500	1427	5.28
20	A	1483	1411	14.84
21	A	1476	1404	12.66
22	A	1459	1388	0.93
23	A	1424	1355	3.68
24	A	1409	1340	6.19
25	A	1391	1323	1.87
26	A	1315	1251	23.43
27	A	1245	1184	5.36
28	A	1212	1153	17.92
29	A	1174	1117	1.80
30	A	1128	1073	44.88
31	A	1073	1021	18.15
32	A	1042	991	8.68
33	A	1004	955	1.09
34	A	984	936	0.37
35	A	954	907	22.38
36	A	885	842	7.37
37	A	795	756	3.70
38	A	518	493	3.15
39	A	467	444	7.95
40	A	408	388	1.01
41	A	371	353	4.21
42	A	368	350	12.87
43	A	292	278	51.56
44	A	288	274	72.93
45	A	250	237	0.20
46	A	236	225	0.06
47	A	228	217	0.63
48	A	83	79	1.39

Unscaled Zero Point Vibrational Energy (zpe) 36949.4 cm^-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 35150.0 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 MP2/3-21G*

A	B	C
0.14269	0.09871	0.06360

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

Geometric Data calculated at MP2/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.535	-1.190	0.044
H2	-2.493	-1.177	-0.489
H3	-0.980	-2.094	-0.211
H4	-1.737	-1.187	1.123
C5	1.663	1.088	-0.083
H6	1.294	2.069	0.228
H7	2.647	0.931	0.376
H8	1.778	1.067	-1.171
O9	1.244	-1.340	-0.120
H10	2.114	-1.468	0.343
C11	0.698	-0.040	0.333
H12	0.559	-0.032	1.427
C13	-0.690	0.052	-0.331
H14	-0.519	0.048	-1.416
C15	-1.428	1.351	0.073
H16	-1.541	1.391	1.164
H17	-0.892	2.246	-0.259
H18	-2.428	1.365	-0.375

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	O9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0960	1.0908	1.0977	3.9285	4.3198	4.7013	4.1889	2.7881	3.6717	2.5283	2.7641	1.5489	2.1675	2.5435	2.8138	3.5089	2.7392
H2	1.0960		1.7905	1.7801	4.7501	5.0390	5.6223	4.8721	3.7586	4.6900	3.4853	3.7810	2.1877	2.5013	2.7999	3.1990	3.7856	2.5456
H3	1.0908	1.7905		1.7819	4.1386	4.7642	4.7598	4.3037	2.3506	3.2050	2.7076	3.0504	2.1693	2.5008	3.4857	3.7883	4.3413	3.7538
H4	1.0977	1.7801	1.7819		4.2651	4.5379	4.9263	4.7644	3.2337	3.9395	2.8053	2.5887	2.1790	3.0752	2.7639	2.5859	3.7959	3.0389
C5	3.9285	4.7501	4.1386	4.2651		1.0931	1.0974	1.0945	2.4639	2.6304	1.5417	2.1797	2.5825	2.7601	3.1061	3.4509	2.8110	4.1108
H6	4.3198	5.0390	4.7642	4.5379	1.0931		1.7738	1.7877	3.4268	3.6327	2.1941	2.5278	2.8839	3.1741	2.8198	3.0613	2.2473	3.8361
H7	4.7013	5.6223	4.7598	4.9263	1.0974	1.7738		1.7800	2.7151	2.4582	2.1783	2.5279	3.5226	3.7436	4.1081	4.2860	3.8290	5.1489
H8	4.1889	4.8721	4.3037	4.7644	1.0945	1.7877	1.7800		2.6802	2.9719	2.1574	3.0726	2.7971	2.5243	3.4506	4.0706	3.0583	4.2911
O9	2.7881	3.7586	2.3506	3.2337	2.4639	3.4268	2.7151	2.6802		0.9933	1.4810	2.1380	2.3923	2.5912	3.7972	4.1062	4.1765	4.5682
H10	3.6717	4.6900	3.2050	3.9395	2.6304	3.6327	2.4582	2.9719	0.9933		2.0113	2.3779	3.2599	3.5104	4.5350	4.7122	4.8162	5.4013
C11	2.5283	3.4853	2.7076	2.8053	1.5417	2.1941	2.1783	2.1574	1.4810	2.0113		1.1024	1.5412	2.1324	2.5538	2.7836	2.8469	3.4996
H12	2.7641	3.7810	3.0504	2.5887	2.1797	2.5278	2.5279	3.0726	2.1380	2.3779	1.1024		2.1583	3.0414	2.7740	2.5503	3.1839	3.7581
C13	1.5489	2.1877	2.1693	2.1790	2.5825	2.8839	3.5226	2.7971	2.3923	3.2599	1.5412	2.1583		1.0981	1.5477	2.1800	2.2043	2.1790
H14	2.1675	2.5013	2.5008	3.0752	2.7601	3.1741	3.7436	2.5243	2.5912	3.5104	2.1324	3.0414	1.0981		2.1778	3.0830	2.5122	2.5428
C15	2.5435	2.7999	3.4857	2.7639	3.1061	2.8198	4.1081	3.4506	3.7972	4.5350	2.5538	2.7740	1.5477	2.1778		1.0974	1.0946	1.0959
H16	2.8138	3.1990	3.7883	2.5859	3.4509	3.0613	4.2860	4.0706	4.1062	4.7122	2.7836	2.5503	2.1800	3.0830	1.0974		1.7818	1.7766
H17	3.5089	3.7856	4.3413	3.7959	2.8110	2.2473	3.8290	3.0583	4.1765	4.8162	2.8469	3.1839	2.2043	2.5122	1.0946	1.7818		1.7742
H18	2.7392	2.5456	3.7538	3.0389	4.1108	3.8361	5.1489	4.2911	4.5682	5.4013	3.4996	3.7581	2.1790	2.5428	1.0959	1.7766	1.7742

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	109.808	C1	C13	H14	108.741
C1	C13	C15	110.450	H2	C1	H3	109.921
H2	C1	H4	108.478	H2	C1	C13	110.446
H3	C1	H4	109.015	H3	C1	C13	109.298
H4	C1	C13	109.660	C5	C11	O9	109.191
C5	C11	H12	109.936	C5	C11	C13	113.797
H6	C5	H7	108.152	H6	C5	H8	109.611
H6	C5	C11	111.635	H7	C5	H8	108.606
H7	C5	C11	110.124	H8	C5	C11	108.665
O9	C11	H12	110.853	O9	C11	C13	104.649
H10	O9	C11	107.110	C11	C13	H14	106.578
C11	C13	C15	111.533	H12	C11	C13	108.314
C13	C15	H16	109.839	C13	C15	H17	111.930
C13	C15	H18	109.845	H14	C13	C15	109.619
H16	C15	H17	108.754	H16	C15	H18	108.202
H17	C15	H18	108.180

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

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