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	hartrees
Energy at 0K	-233.380448
Energy at 298.15K	-233.391442
Nuclear repulsion energy	191.841811

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3686	3644	9.10
2	A	3069	3034	36.66
3	A	3068	3033	6.34
4	A	3051	3017	41.49
5	A	3042	3007	33.77
6	A	2996	2962	29.04
7	A	2979	2946	38.08
8	A	2978	2944	20.89
9	A	2964	2931	18.84
10	A	2942	2908	23.09
11	A	1463	1447	8.58
12	A	1451	1435	20.41
13	A	1449	1432	0.14
14	A	1448	1431	4.15
15	A	1431	1415	0.60
16	A	1369	1354	25.21
17	A	1360	1345	21.58
18	A	1354	1339	7.25
19	A	1340	1325	3.73
20	A	1287	1272	0.96
21	A	1272	1257	4.21
22	A	1213	1199	4.95
23	A	1142	1129	16.56
24	A	1101	1089	16.25
25	A	1051	1039	66.26
26	A	1021	1009	1.48
27	A	972	961	24.40
28	A	946	935	12.57
29	A	894	884	16.10
30	A	795	786	6.25
31	A	750	741	0.57
32	A	483	478	10.52
33	A	450	445	6.83
34	A	365	361	6.05
35	A	271	268	109.40
36	A	248	246	1.26
37	A	224	221	11.49
38	A	208	206	0.59
39	A	117	116	0.29

Atom	x (Å)	y (Å)	z (Å)
O1	-0.537	1.421	0.056
H2	-0.712	1.450	1.016
C3	-1.800	-0.680	-0.011
H4	-1.957	-0.742	1.082
H5	-1.802	-1.710	-0.406
C6	-0.483	0.033	-0.331
H7	-0.352	0.077	-1.429
C8	0.735	-0.678	0.284
H9	0.712	-1.741	-0.022
H10	0.620	-0.676	1.387
C11	2.077	-0.048	-0.107
H12	2.242	-0.113	-1.196
H13	2.104	1.018	0.170
H14	2.919	-0.557	0.390
H15	-2.651	-0.135	-0.451

	O1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
O1		0.9765	2.4528	2.7842	3.4091	1.4427	2.0115	2.4652	3.4010	2.7402	3.0028	3.4121	2.6744	3.9960	2.6736
H2	0.9765		2.6028	2.5218	3.6327	1.9687	2.8270	2.6754	3.6451	2.5358	3.3588	4.0076	2.9724	4.1954	2.9024
C3	2.4528	2.6028		1.1059	1.1035	1.5315	2.1638	2.5524	2.7268	2.7946	3.9295	4.2502	4.2619	4.7377	1.1016
H4	2.7842	2.5218	1.1059		1.7819	2.1843	3.0909	2.8093	3.0564	2.5961	4.2628	4.8188	4.5201	4.9286	1.7887
H5	3.4091	3.6327	1.1035	1.7819		2.1873	2.5190	2.8249	2.5432	3.1859	4.2311	4.4194	4.8001	4.9248	1.7893
C6	1.4427	1.9687	1.5315	2.1843	2.1873		1.1064	1.5382	2.1606	2.1608	2.5708	2.8624	2.8137	3.5270	2.1775
H7	2.0115	2.8270	2.1638	3.0909	2.5190	1.1064		2.1638	2.5325	3.0720	2.7677	2.6104	3.0779	3.7956	2.5072
C8	2.4652	2.6754	2.5524	2.8093	2.8249	1.5382	2.1638		1.1065	1.1092	1.5329	2.1862	2.1831	2.1897	3.5067
H9	3.4010	3.6451	2.7268	3.0564	2.5432	2.1606	2.5325	1.1065		1.7686	2.1768	2.5242	3.0971	2.5386	3.7505
H10	2.7402	2.5358	2.7946	2.5961	3.1859	2.1608	3.0720	1.1092	1.7686		2.1791	3.1017	2.5606	2.5084	3.7902
C11	3.0028	3.3588	3.9295	4.2628	4.2311	2.5708	2.7677	1.5329	2.1768	2.1791		1.1040	1.1018	1.1025	4.7408
H12	3.4121	4.0076	4.2502	4.8188	4.4194	2.8624	2.6104	2.1862	2.5242	3.1017	1.1040		1.7790	1.7817	4.9486
H13	2.6744	2.9724	4.2619	4.5201	4.8001	2.8137	3.0779	2.1831	3.0971	2.5606	1.1018	1.7790		1.7872	4.9323
H14	3.9960	4.1954	4.7377	4.9286	4.9248	3.5270	3.7956	2.1897	2.5386	2.5084	1.1025	1.7817	1.7872		5.6484
H15	2.6736	2.9024	1.1016	1.7887	1.7893	2.1775	2.5072	3.5067	3.7505	3.7902	4.7408	4.9486	4.9323	5.6484

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C3	111.074	O1	C6	H7	103.413
O1	C6	C8	111.542	H2	O1	C6	107.359
C3	C6	H7	109.157	C3	C6	C8	112.501
H4	C3	H5	107.514	H4	C3	C6	110.796
H4	C3	H15	108.248	H5	C3	C6	111.177
H5	C3	H15	108.480	C6	C3	H15	110.512
C6	C8	H9	108.456	C6	C8	H10	108.316
C6	C8	C11	113.673	H7	C6	C8	108.713
C8	C11	H12	110.962	C8	C11	H13	110.844
C8	C11	H14	111.330	H9	C8	H10	105.915
H9	C8	C11	110.075	H10	C8	C11	110.093
H12	C11	H13	107.511	H12	C11	H14	107.705
H13	C11	H14	108.338

All results from a given calculation for C₄H₁₀O (2-Butanol, (.+/-.)-)

using model chemistry: PBEPBE/6-31+G**

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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Number	Element	Mulliken
1	O	-0.455
2	H	0.327
3	C	-0.594
4	H	0.162
5	H	0.170
6	C	0.013
7	H	0.157
8	C	-0.167
9	H	0.162
10	H	0.158
11	C	-0.645
12	H	0.169
13	H	0.190
14	H	0.165
15	H	0.187

	x	y	z	Total
	-0.174	-1.449	0.935	1.733
CHELPG
AIM
ESP

	x	y	z
x	9.389	0.142	-0.076
y	0.142	8.154	0.008
z	-0.076	0.008	7.722

<r²>	148.760
(<r²>)^1/2	12.197

All results from a given calculation for C4H10O (2-Butanol, (.+/-.)-)

using model chemistry: PBEPBE/6-31+G**

States and conformations

All results from a given calculation for C₄H₁₀O (2-Butanol, (.+/-.)-)