CCCBDB calculation results Page

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

Energy calculated at MP2/TZVP

	hartrees
Energy at 0K	-272.251906
Energy at 298.15K	-272.265437
HF Energy	-271.280619
Nuclear repulsion energy	265.331197

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3853	3652	20.72
2	A	3195	3028	13.24
3	A	3186	3020	17.46
4	A	3173	3008	28.86
5	A	3159	2994	70.57
6	A	3157	2992	14.48
7	A	3151	2987	9.21
8	A	3081	2920	37.77
9	A	3076	2915	13.29
10	A	3071	2911	18.96
11	A	3070	2910	17.48
12	A	3017	2860	39.67
13	A	1542	1461	6.76
14	A	1527	1447	3.79
15	A	1523	1444	13.48
16	A	1514	1435	4.35
17	A	1512	1433	2.38
18	A	1507	1429	2.94
19	A	1448	1373	7.80
20	A	1437	1362	5.37
21	A	1431	1356	10.60
22	A	1422	1348	4.32
23	A	1396	1323	10.79
24	A	1362	1291	1.79
25	A	1345	1275	8.73
26	A	1291	1224	23.12
27	A	1214	1151	2.91
28	A	1206	1143	13.59
29	A	1174	1113	2.49
30	A	1117	1059	83.56
31	A	1104	1046	3.78
32	A	1008	956	2.34
33	A	989	938	3.24
34	A	972	922	13.60
35	A	949	899	0.89
36	A	910	863	10.96
37	A	807	765	1.42
38	A	534	506	3.06
39	A	471	446	10.14
40	A	417	395	1.81
41	A	374	354	1.75
42	A	370	351	7.39
43	A	293	278	4.66
44	A	279	264	94.11
45	A	236	223	10.33
46	A	230	218	0.06
47	A	200	190	1.91
48	A	86	82	1.90

Unscaled Zero Point Vibrational Energy (zpe) 36691.5 cm^-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 34779.9 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 MP2/TZVP

A	B	C
0.14695	0.10090	0.06516

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

Geometric Data calculated at MP2/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.524	-1.167	0.040
H2	-2.505	-1.120	-0.435
H3	-1.028	-2.085	-0.271
H4	-1.666	-1.196	1.122
C5	1.671	1.065	-0.082
H6	1.322	2.038	0.255
H7	2.648	0.888	0.371
H8	1.789	1.077	-1.166
O9	1.232	-1.316	-0.103
H10	2.095	-1.404	0.327
C11	0.699	-0.055	0.305
H12	0.565	-0.053	1.394
C13	-0.686	0.059	-0.337
H14	-0.550	0.064	-1.421
C15	-1.432	1.330	0.085
H16	-1.553	1.348	1.170
H17	-0.917	2.236	-0.224
H18	-2.423	1.339	-0.368

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	O9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0911	1.0884	1.0915	3.8996	4.2914	4.6630	4.1795	2.7643	3.6385	2.4999	2.7272	1.5324	2.1448	2.4994	2.7578	3.4671	2.6936
H2	1.0911		1.7722	1.7704	4.7264	5.0091	5.5893	4.8786	3.7576	4.6719	3.4566	3.7294	2.1702	2.4894	2.7248	3.0943	3.7186	2.4610
H3	1.0884	1.7722		1.7712	4.1521	4.7739	4.7711	4.3282	2.3935	3.2518	2.7265	3.0715	2.1715	2.4835	3.4569	3.7599	4.3224	3.6983
H4	1.0915	1.7704	1.7712		4.2067	4.4871	4.8497	4.7261	3.1488	3.8501	2.7498	2.5211	2.1593	3.0496	2.7402	2.5471	3.7618	3.0361
C5	3.8996	4.7264	4.1521	4.2067		1.0867	1.0918	1.0901	2.4208	2.5388	1.5326	2.1570	2.5750	2.7800	3.1183	3.4697	2.8441	4.1130
H6	4.2914	5.0091	4.7739	4.4871	1.0867		1.7593	1.7769	3.3734	3.5286	2.1838	2.4988	2.8801	3.1949	2.8479	3.0943	2.2981	3.8598
H7	4.6630	5.5893	4.7711	4.8497	1.0918	1.7593		1.7708	2.6617	2.3585	2.1665	2.5047	3.5076	3.7577	4.1138	4.3010	3.8580	5.1447
H8	4.1795	4.8786	4.3282	4.7261	1.0901	1.7769	1.7708		2.6769	2.9120	2.1524	3.0542	2.8013	2.5617	3.4643	4.0858	3.0905	4.2947
O9	2.7643	3.7576	2.3935	3.1488	2.4208	3.3734	2.6617	2.6769		0.9678	1.4284	2.0683	2.3710	2.6113	3.7593	4.0586	4.1533	4.5254
H10	3.6385	4.6719	3.2518	3.8501	2.5388	3.5286	2.3585	2.9120	0.9678		1.9420	2.3034	3.2114	3.4940	4.4693	4.6471	4.7572	5.3313
C11	2.4999	3.4566	2.7265	2.7498	1.5326	2.1838	2.1665	2.1524	1.4284	1.9420		1.0971	1.5301	2.1340	2.5506	2.7904	2.8531	3.4845
H12	2.7272	3.7294	3.0715	2.5211	2.1570	2.4988	2.5047	3.0542	2.0683	2.3034	1.0971		2.1381	3.0302	2.7591	2.5493	3.1713	3.7378
C13	1.5324	2.1702	2.1715	2.1593	2.5750	2.8801	3.5076	2.8013	2.3710	3.2114	1.5301	2.1381		1.0930	1.5335	2.1646	2.1926	2.1585
H14	2.1448	2.4894	2.4835	3.0496	2.7800	3.1949	3.7577	2.5617	2.6113	3.4940	2.1340	3.0302	1.0930		2.1567	3.0611	2.5073	2.4988
C15	2.4994	2.7248	3.4569	2.7402	3.1183	2.8479	4.1138	3.4643	3.7593	4.4693	2.5506	2.7591	1.5335	2.1567		1.0914	1.0871	1.0901
H16	2.7578	3.0943	3.7599	2.5471	3.4697	3.0943	4.3010	4.0858	4.0586	4.6471	2.7904	2.5493	2.1646	3.0611	1.0914		1.7709	1.7672
H17	3.4671	3.7186	4.3224	3.7618	2.8441	2.2981	3.8580	3.0905	4.1533	4.7572	2.8531	3.1713	2.1926	2.5073	1.0871	1.7709		1.7587
H18	2.6936	2.4610	3.6983	3.0361	4.1130	3.8598	5.1447	4.2947	4.5254	5.3313	3.4845	3.7378	2.1585	2.4988	1.0901	1.7672	1.7587

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	109.432	C1	C13	H14	108.403
C1	C13	C15	109.221	H2	C1	H3	108.804
H2	C1	H4	108.412	H2	C1	C13	110.502
H3	C1	H4	108.682	H3	C1	C13	110.763
H4	C1	C13	109.622	C5	C11	O9	109.633
C5	C11	H12	109.097	C5	C11	C13	114.434
H6	C5	H7	107.721	H6	C5	H8	109.427
H6	C5	C11	111.838	H7	C5	H8	108.500
H7	C5	C11	110.148	H8	C5	C11	109.140
O9	C11	H12	109.266	O9	C11	C13	106.484
H10	O9	C11	106.705	C11	C13	H14	107.719
C11	C13	C15	112.721	H12	C11	C13	107.805
C13	C15	H16	109.966	C13	C15	H17	112.473
C13	C15	H18	109.559	H14	C13	C15	109.249
H16	C15	H17	108.761	H16	C15	H18	108.211
H17	C15	H18	107.756

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/TZVP

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/TZVP

States and conformations

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