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	hartrees
Energy at 0K	-552.479389
Energy at 298.15K	-552.490233
HF Energy	-551.987075
Nuclear repulsion energy	232.808171

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3115	3019	18.39
2	A	3109	3014	16.72
3	A	3090	2995	43.39
4	A	3085	2990	13.50
5	A	3070	2975	2.86
6	A	3046	2952	8.97
7	A	3028	2935	15.94
8	A	3020	2927	27.36
9	A	3011	2918	11.82
10	A	2362	2290	34.69
11	A	1587	1538	5.08
12	A	1574	1526	8.23
13	A	1573	1524	2.31
14	A	1570	1522	9.28
15	A	1559	1511	2.11
16	A	1479	1433	6.44
17	A	1475	1429	8.11
18	A	1414	1371	1.43
19	A	1374	1332	7.31
20	A	1359	1318	2.01
21	A	1309	1268	6.62
22	A	1214	1177	1.50
23	A	1154	1119	7.59
24	A	1127	1092	5.18
25	A	1044	1012	8.15
26	A	1031	999	2.04
27	A	982	952	2.74
28	A	878	851	5.79
29	A	846	820	6.07
30	A	815	790	10.01
31	A	576	558	6.63
32	A	461	446	0.38
33	A	374	363	1.08
34	A	330	320	1.02
35	A	262	254	0.11
36	A	241	233	5.24
37	A	227	220	8.13
38	A	220	213	12.61
39	A	120	117	0.09

Atom	x (Å)	y (Å)	z (Å)
S1	1.016	-1.229	-0.008
H2	1.187	-0.999	1.347
C3	1.194	1.619	-0.010
H4	1.386	1.626	1.074
H5	0.760	2.591	-0.291
C6	0.210	0.483	-0.370
H7	0.050	0.450	-1.456
C8	-1.150	0.637	0.353
H9	-1.509	1.664	0.170
H10	-0.989	0.535	1.439
C11	-2.225	-0.376	-0.123
H12	-2.418	-0.246	-1.199
H13	-1.879	-1.403	0.047
H14	-3.168	-0.220	0.420
H15	2.150	1.487	-0.533

	S1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
S1		1.3841	2.8534	3.0749	3.8390	1.9271	2.4190	2.8818	3.8444	3.0375	3.3541	3.7660	2.9017	4.3256	2.9896
H2	1.3841		2.9481	2.6459	3.9687	2.4691	3.3534	3.0204	3.9676	2.6639	3.7671	4.4770	3.3548	4.5199	3.2620
C3	2.8534	2.9481		1.1006	1.1011	1.5457	2.1831	2.5675	2.7100	2.8354	3.9607	4.2362	4.3111	4.7538	1.0975
H4	3.0749	2.6459	1.1006		1.7854	2.1848	3.0928	2.8156	3.0331	2.6386	4.2990	4.8107	4.5707	4.9571	1.7852
H5	3.8390	3.9687	1.1011	1.7854		2.1800	2.5382	2.8079	2.4950	3.2064	4.2128	4.3565	4.7999	4.8831	1.7908
C6	1.9271	2.4691	1.5457	2.1848	2.1800		1.0982	1.5475	2.1542	2.1703	2.5938	2.8506	2.8455	3.5395	2.1906
H7	2.4190	3.3534	2.1831	3.0928	2.5382	1.0982		2.1789	2.5591	3.0766	2.7634	2.5778	3.0690	3.7851	2.5167
C8	2.8818	3.0204	2.5675	2.8156	2.8079	1.5475	2.1789		1.1033	1.1021	1.5523	2.1904	2.1882	2.1937	3.5209
H9	3.8444	3.9676	2.7100	3.0331	2.4950	2.1542	2.5591	1.1033		1.7756	2.1819	2.5200	3.0919	2.5227	3.7303
H10	3.0375	2.6639	2.8354	2.6386	3.2064	2.1703	3.0766	1.1021	1.7756		2.1907	3.1001	2.5470	2.5212	3.8272
C11	3.3541	3.7671	3.9607	4.2990	4.2128	2.5938	2.7634	1.5523	2.1819	2.1907		1.1004	1.0972	1.0994	4.7729
H12	3.7660	4.4770	4.2362	4.8107	4.3565	2.8506	2.5778	2.1904	2.5200	3.1001	1.1004		1.7838	1.7845	4.9310
H13	2.9017	3.3548	4.3111	4.5707	4.7999	2.8455	3.0690	2.1882	3.0919	2.5470	1.0972	1.7838		1.7886	4.9926
H14	4.3256	4.5199	4.7538	4.9571	4.8831	3.5395	3.7851	2.1937	2.5227	2.5212	1.0994	1.7845	1.7886		5.6661
H15	2.9896	3.2620	1.0975	1.7852	1.7908	2.1906	2.5167	3.5209	3.7303	3.8272	4.7729	4.9310	4.9926	5.6661

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	C3	110.016	S1	C6	H7	102.716
S1	C6	C8	111.612	H2	S1	C6	95.025
C3	C6	H7	110.169	C3	C6	C8	112.206
H4	C3	H5	108.367	H4	C3	C6	110.165
H4	C3	H15	108.619	H5	C3	C6	109.757
H5	C3	H15	109.077	C6	C3	H15	110.804
C6	C8	H9	107.532	C6	C8	H10	108.828
C6	C8	C11	113.602	H7	C6	C8	109.719
C8	C11	H12	110.156	C8	C11	H13	110.173
C8	C11	H14	110.470	H9	C8	H10	107.248
H9	C8	C11	109.330	H10	C8	C11	110.080
H12	C11	H13	108.527	H12	C11	H14	108.431
H13	C11	H14	109.034

All results from a given calculation for CH₃CH(SH)CH₂CH₃ (2-Butanethiol)

using model chemistry: QCISD/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 CH3CH(SH)CH2CH3 (2-Butanethiol)

using model chemistry: QCISD/3-21G

States and conformations

All results from a given calculation for CH₃CH(SH)CH₂CH₃ (2-Butanethiol)