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	hartrees
Energy at 0K	-38.329874
Energy at 298.15K	-38.340687
HF Energy	-37.706917
Nuclear repulsion energy	105.361460

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3199	3037	31.89
2	A	3193	3032	23.85
3	A	3176	3016	49.23
4	A	3171	3010	37.01
5	A	3141	2982	24.86
6	A	3121	2963	6.33
7	A	3086	2930	28.10
8	A	3078	2923	64.59
9	A	3075	2919	4.75
10	A	2741	2602	12.41
11	A	1534	1456	6.30
12	A	1523	1446	14.15
13	A	1520	1444	0.97
14	A	1518	1441	7.98
15	A	1508	1431	1.18
16	A	1445	1371	6.66
17	A	1441	1368	4.13
18	A	1408	1337	0.92
19	A	1359	1291	14.47
20	A	1328	1261	0.52
21	A	1297	1231	3.95
22	A	1209	1147	1.28
23	A	1154	1096	5.97
24	A	1145	1087	9.48
25	A	1068	1014	0.15
26	A	1030	978	7.90
27	A	988	938	4.26
28	A	896	851	8.97
29	A	883	838	3.31
30	A	804	763	9.65
31	A	643	610	3.78
32	A	459	436	0.49
33	A	383	364	1.50
34	A	337	320	1.04
35	A	261	248	0.53
36	A	231	220	1.44
37	A	222	210	1.79
38	A	214	204	17.48
39	A	111	106	0.15

Atom	x (Å)	y (Å)	z (Å)
S1	0.969	-1.222	-0.004
H2	1.190	-0.993	1.313
C3	1.237	1.566	-0.017
H4	1.429	1.599	1.072
H5	0.818	2.544	-0.321
C6	0.239	0.436	-0.354
H7	0.073	0.414	-1.448
C8	-1.123	0.650	0.349
H9	-1.442	1.691	0.142
H10	-0.979	0.566	1.444
C11	-2.229	-0.319	-0.122
H12	-2.387	-0.224	-1.212
H13	-1.959	-1.365	0.096
H14	-3.185	-0.090	0.384
H15	2.198	1.411	-0.535

	S1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
S1		1.3550	2.8008	3.0541	3.7823	1.8454	2.3585	2.8291	3.7842	3.0152	3.3257	3.7043	2.9334	4.3227	2.9539
H2	1.3550		2.8842	2.6142	3.9138	2.3927	3.2935	2.9961	3.9369	2.6747	3.7688	4.4457	3.3962	4.5622	3.1953
C3	2.8008	2.8842		1.1058	1.1064	1.5444	2.1743	2.5572	2.6861	2.8359	3.9466	4.2151	4.3378	4.7382	1.1025
H4	3.0541	2.6142	1.1058		1.7904	2.1908	3.0966	2.8168	3.0187	2.6465	4.2994	4.8067	4.6061	4.9609	1.7906
H5	3.7823	3.9138	1.1064	1.7904		2.1860	2.5220	2.7934	2.4596	3.2024	4.1859	4.3281	4.8133	4.8433	1.7976
C6	1.8454	2.3927	1.5444	2.1908	2.1860		1.1067	1.5467	2.1551	2.1750	2.5914	2.8409	2.8772	3.5413	2.1956
H7	2.3585	3.2935	2.1743	3.0966	2.5220	1.1067		2.1709	2.5406	3.0807	2.7562	2.5530	3.1112	3.7714	2.5182
C8	2.8291	2.9961	2.5572	2.8168	2.7934	1.5467	2.1709		1.1084	1.1075	1.5440	2.1908	2.1962	2.1909	3.5193
H9	3.7842	3.9369	2.6861	3.0187	2.4596	2.1551	2.5406	1.1084		1.7810	2.1747	2.5293	3.1000	2.5036	3.7125
H10	3.0152	2.6747	2.8359	2.6465	3.2024	2.1750	3.0807	1.1075	1.7810		2.1902	3.1083	2.5507	2.5332	3.8368
C11	3.3257	3.7688	3.9466	4.2994	4.1859	2.5914	2.7562	1.5440	2.1747	2.1902		1.1058	1.1026	1.1050	4.7710
H12	3.7043	4.4457	4.2151	4.8067	4.3281	2.8409	2.5530	2.1908	2.5293	3.1083	1.1058		1.7881	1.7893	4.9150
H13	2.9334	3.3962	4.3378	4.6061	4.8133	2.8772	3.1112	2.1962	3.1000	2.5507	1.1026	1.7881		1.7919	5.0384
H14	4.3227	4.5622	4.7382	4.9609	4.8433	3.5413	3.7714	2.1909	2.5036	2.5332	1.1050	1.7893	1.7919		5.6628
H15	2.9539	3.1953	1.1025	1.7906	1.7976	2.1956	2.5182	3.5193	3.7125	3.8368	4.7710	4.9150	5.0384	5.6628

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	C3	111.119	S1	C6	H7	103.189
S1	C6	C8	112.732	H2	S1	C6	95.543
C3	C6	H7	109.081	C3	C6	C8	111.643
H4	C3	H5	108.056	H4	C3	C6	110.417
H4	C3	H15	108.354	H5	C3	C6	110.009
H5	C3	H15	108.937	C6	C3	H15	110.994
C6	C8	H9	107.372	C6	C8	H10	108.937
C6	C8	C11	113.950	H7	C6	C8	108.663
C8	C11	H12	110.447	C8	C11	H13	111.058
C8	C11	H14	110.503	H9	C8	H10	106.976
H9	C8	C11	109.039	H10	C8	C11	110.299
H12	C11	H13	108.138	H12	C11	H14	108.072
H13	C11	H14	108.528

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

using model chemistry: MP2/CEP-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 CH3CH(SH)CH2CH3 (2-Butanethiol)

using model chemistry: MP2/CEP-31G*

States and conformations

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