CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31G*

	hartrees
Energy at 0K	-272.049400
Energy at 298.15K	-272.063014
HF Energy	-271.180791
Nuclear repulsion energy	264.939573

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=FULL/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3763	3545	17.92
2	A	3226	3040	10.97
3	A	3213	3027	16.77
4	A	3199	3014	26.99
5	A	3184	3000	66.43
6	A	3183	2999	6.80
7	A	3177	2994	9.93
8	A	3102	2922	15.98
9	A	3100	2921	39.39
10	A	3097	2918	11.29
11	A	3092	2913	9.22
12	A	3025	2850	44.38
13	A	1583	1491	7.38
14	A	1571	1480	4.39
15	A	1564	1473	12.74
16	A	1558	1468	3.38
17	A	1555	1465	2.75
18	A	1552	1463	3.35
19	A	1481	1395	9.59
20	A	1470	1385	7.06
21	A	1464	1379	11.16
22	A	1457	1373	4.89
23	A	1418	1336	6.79
24	A	1394	1314	2.14
25	A	1375	1296	13.50
26	A	1309	1233	27.71
27	A	1237	1165	3.19
28	A	1222	1151	15.59
29	A	1188	1120	2.83
30	A	1138	1072	85.38
31	A	1124	1059	3.09
32	A	1021	962	4.97
33	A	1005	947	3.01
34	A	989	932	14.07
35	A	963	907	1.07
36	A	925	872	8.50
37	A	816	769	2.11
38	A	540	509	4.02
39	A	475	447	8.62
40	A	423	398	0.79
41	A	382	360	5.21
42	A	379	357	6.16
43	A	300	283	113.53
44	A	299	281	7.26
45	A	244	230	0.90
46	A	240	226	0.14
47	A	217	204	0.43
48	A	84	79	1.81

Unscaled Zero Point Vibrational Energy (zpe) 37159.2 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 35011.4 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 MP2=FULL/6-31G*

A	B	C
0.14676	0.10051	0.06499

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.558	-1.148	0.068
H2	-2.535	-1.086	-0.420
H3	-1.085	-2.089	-0.213
H4	-1.725	-1.157	1.152
C5	1.643	1.058	-0.053
H6	1.308	2.018	0.345
H7	2.641	0.864	0.354
H8	1.728	1.132	-1.141
O9	1.233	-1.325	-0.141
H10	2.104	-1.434	0.277
C11	0.696	-0.075	0.313
H12	0.567	-0.102	1.409
C13	-0.686	0.042	-0.322
H14	-0.529	0.017	-1.410
C15	-1.372	1.354	0.050
H16	-1.448	1.455	1.138
H17	-0.843	2.227	-0.338
H18	-2.388	1.376	-0.355

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	O9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0943	1.0902	1.0959	3.8893	4.2798	4.6652	4.1783	2.8047	3.6794	2.5084	2.7215	1.5264	2.1452	2.5089	2.8164	3.4741	2.6911
H2	1.0943		1.7760	1.7696	4.7102	4.9991	5.5853	4.8590	3.7863	4.7045	3.4641	3.7332	2.1684	2.4941	2.7431	3.1727	3.7212	2.4675
H3	1.0902	1.7760		1.7721	4.1675	4.7860	4.7879	4.3757	2.4417	3.2922	2.7392	3.0503	2.1707	2.4855	3.4648	3.8100	4.3248	3.7053
H4	1.0959	1.7696	1.7721		4.2071	4.4645	4.8770	4.7346	3.2330	3.9378	2.7814	2.5362	2.1656	3.0608	2.7643	2.6264	3.8011	3.0212
C5	3.8893	4.7102	4.1675	4.2071		1.0923	1.0955	1.0935	2.4191	2.5554	1.5212	2.1544	2.5547	2.7639	3.0312	3.3360	2.7612	4.0545
H6	4.2798	4.9991	4.7860	4.4645	1.0923		1.7633	1.7806	3.3790	3.5433	2.1812	2.4855	2.8856	3.2339	2.7771	2.9225	2.2659	3.8161
H7	4.6652	5.5853	4.7879	4.8770	1.0955	1.7633		1.7723	2.6492	2.3609	2.1604	2.5197	3.4930	3.7252	4.0546	4.2052	3.8041	5.1046
H8	4.1783	4.8590	4.3757	4.7346	1.0935	1.7806	1.7723		2.6979	2.9555	2.1529	3.0615	2.7718	2.5312	3.3282	3.9222	2.9069	4.1970
O9	2.8047	3.7863	2.4417	3.2330	2.4191	3.3790	2.6492	2.6979		0.9725	1.4340	2.0836	2.3626	2.5523	3.7415	4.0683	4.1185	4.5227
H10	3.6794	4.7045	3.2922	3.9378	2.5554	3.5433	2.3609	2.9555	0.9725		1.9571	2.3275	3.2125	3.4472	4.4618	4.6586	4.7395	5.3364
C11	2.5084	3.4641	2.7392	2.7814	1.5212	2.1812	2.1604	2.1529	1.4340	1.9571		1.1040	1.5252	2.1156	2.5276	2.7601	2.8443	3.4734
H12	2.7215	3.7332	3.0503	2.5362	2.1544	2.4855	2.5197	3.0615	2.0836	2.3275	1.1040		2.1418	3.0264	2.7799	2.5607	3.2347	3.7459
C13	1.5264	2.1684	2.1707	2.1656	2.5547	2.8856	3.4930	2.7718	2.3626	3.2125	1.5252	2.1418		1.0987	1.5269	2.1706	2.1910	2.1634
H14	2.1452	2.4941	2.4855	3.0608	2.7639	3.2339	3.7252	2.5312	2.5523	3.4472	2.1156	3.0264	1.0987		2.1512	3.0665	2.4761	2.5327
C15	2.5089	2.7431	3.4648	2.7643	3.0312	2.7771	4.0546	3.3282	3.7415	4.4618	2.5276	2.7799	1.5269	2.1512		1.0958	1.0925	1.0938
H16	2.8164	3.1727	3.8100	2.6264	3.3360	2.9225	4.2052	3.9222	4.0683	4.6586	2.7601	2.5607	2.1706	3.0665	1.0958		1.7725	1.7668
H17	3.4741	3.7212	4.3248	3.8011	2.7612	2.2659	3.8041	2.9069	4.1185	4.7395	2.8443	3.2347	2.1910	2.4761	1.0925	1.7725		1.7642
H18	2.6911	2.4675	3.7053	3.0212	4.0545	3.8161	5.1046	4.1970	4.5227	5.3364	3.4734	3.7459	2.1634	2.5327	1.0938	1.7668	1.7642

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	110.574	C1	C13	H14	108.510
C1	C13	C15	110.512	H2	C1	H3	108.775
H2	C1	H4	107.792	H2	C1	C13	110.586
H3	C1	H4	108.310	H3	C1	C13	111.015
H4	C1	C13	110.269	C5	C11	O9	109.857
C5	C11	H12	109.274	C5	C11	C13	113.985
H6	C5	H7	107.410	H6	C5	H8	109.096
H6	C5	C11	112.105	H7	C5	H8	108.119
H7	C5	C11	110.237	H8	C5	C11	109.764
O9	C11	H12	109.678	O9	C11	C13	105.914
H10	O9	C11	107.277	C11	C13	H14	106.333
C11	C13	C15	111.818	H12	C11	C13	108.030
C13	C15	H16	110.633	C13	C15	H17	112.477
C13	C15	H18	110.185	H14	C13	C15	108.941
H16	C15	H17	108.188	H16	C15	H18	107.586
H17	C15	H18	107.596

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

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

States and conformations

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