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	hartrees
Energy at 0K	-555.538745
Energy at 298.15K	-555.549657
HF Energy	-554.804272
Nuclear repulsion energy	237.214546

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3199	3002	23.88
2	A	3198	3000	11.64
3	A	3177	2981	34.41
4	A	3169	2974	27.16
5	A	3128	2935	22.23
6	A	3112	2920	4.38
7	A	3104	2912	18.00
8	A	3097	2906	24.66
9	A	3082	2892	19.06
10	A	2733	2565	17.86
11	A	1570	1473	6.41
12	A	1558	1462	5.97
13	A	1557	1461	5.10
14	A	1554	1458	8.32
15	A	1547	1452	1.51
16	A	1478	1386	10.38
17	A	1475	1384	2.12
18	A	1440	1351	0.83
19	A	1386	1301	11.18
20	A	1358	1274	0.23
21	A	1326	1244	2.65
22	A	1232	1156	1.14
23	A	1171	1099	5.80
24	A	1166	1094	7.12
25	A	1082	1015	0.14
26	A	1049	984	6.96
27	A	1008	946	3.07
28	A	914	858	7.77
29	A	893	837	3.30
30	A	819	768	6.82
31	A	648	608	2.93
32	A	473	444	0.49
33	A	392	368	1.24
34	A	346	325	1.15
35	A	266	249	0.20
36	A	240	226	0.28
37	A	228	214	0.64
38	A	205	193	20.01
39	A	114	107	0.19

Atom	x (Å)	y (Å)	z (Å)
S1	0.961	-1.212	-0.005
H2	1.180	-0.984	1.305
C3	1.221	1.554	-0.014
H4	1.412	1.590	1.064
H5	0.807	2.523	-0.316
C6	0.238	0.435	-0.350
H7	0.081	0.410	-1.434
C8	-1.113	0.644	0.337
H9	-1.430	1.676	0.137
H10	-0.973	0.567	1.423
C11	-2.206	-0.318	-0.118
H12	-2.375	-0.231	-1.197
H13	-1.936	-1.354	0.100
H14	-3.150	-0.094	0.389
H15	2.175	1.405	-0.526

	S1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
S1		1.3475	2.7786	3.0326	3.7514	1.8318	2.3342	2.8042	3.7522	2.9906	3.2929	3.6756	2.9022	4.2784	2.9318
H2	1.3475		2.8607	2.5952	3.8815	2.3748	3.2641	2.9741	3.9054	2.6560	3.7330	4.4117	3.3615	4.5144	3.1699
C3	2.7786	2.8607		1.0956	1.0958	1.5267	2.1509	2.5294	2.6575	2.8022	3.9064	4.1849	4.2938	4.6884	1.0927
H4	3.0326	2.5952	1.0956		1.7723	2.1701	3.0669	2.7921	2.9900	2.6193	4.2573	4.7711	4.5610	4.9089	1.7730
H5	3.7514	3.8815	1.0958	1.7723		2.1644	2.4990	2.7648	2.4344	3.1654	4.1463	4.2995	4.7678	4.7963	1.7786
C6	1.8318	2.3748	1.5267	2.1701	2.1644		1.0962	1.5299	2.1351	2.1510	2.5682	2.8263	2.8513	3.5077	2.1732
H7	2.3342	3.2641	2.1509	3.0669	2.4990	1.0962		2.1490	2.5209	3.0496	2.7374	2.5489	3.0874	3.7438	2.4903
C8	2.8042	2.9741	2.5294	2.7921	2.7648	1.5299	2.1490		1.0981	1.0977	1.5257	2.1704	2.1742	2.1671	3.4832
H9	3.7522	3.9054	2.6575	2.9900	2.4344	2.1351	2.5209	1.0981		1.7589	2.1552	2.5119	3.0728	2.4811	3.6748
H10	2.9906	2.6560	2.8022	2.6193	3.1654	2.1510	3.0496	1.0977	1.7589		2.1630	3.0766	2.5239	2.4989	3.7958
C11	3.2929	3.7330	3.9064	4.2573	4.1463	2.5682	2.7374	1.5257	2.1552	2.1630		1.0955	1.0929	1.0945	4.7253
H12	3.6756	4.4117	4.1849	4.7711	4.2995	2.8263	2.5489	2.1704	2.5119	3.0766	1.0955		1.7706	1.7706	4.8812
H13	2.9022	3.3615	4.2938	4.5610	4.7678	2.8513	3.0874	2.1742	3.0728	2.5239	1.0929	1.7706		1.7739	4.9903
H14	4.2784	4.5144	4.6884	4.9089	4.7963	3.5077	3.7438	2.1671	2.4811	2.4989	1.0945	1.7706	1.7739		5.6068
H15	2.9318	3.1699	1.0927	1.7730	1.7786	2.1732	2.4903	3.4832	3.6748	3.7958	4.7253	4.8812	4.9903	5.6068

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	C3	111.332	S1	C6	H7	102.827
S1	C6	C8	112.751	H2	S1	C6	95.445
C3	C6	H7	109.083	C3	C6	C8	111.690
H4	C3	H5	107.951	H4	C3	C6	110.628
H4	C3	H15	108.239	H5	C3	C6	110.159
H5	C3	H15	108.728	C6	C3	H15	111.049
C6	C8	H9	107.531	C6	C8	H10	108.781
C6	C8	C11	114.380	H7	C6	C8	108.708
C8	C11	H12	110.723	C8	C11	H13	111.182
C8	C11	H14	110.521	H9	C8	H10	106.452
H9	C8	C11	109.370	H10	C8	C11	110.004
H12	C11	H13	108.019	H12	C11	H14	107.900
H13	C11	H14	108.383

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

using model chemistry: MP3=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 CH3CH(SH)CH2CH3 (2-Butanethiol)

using model chemistry: MP3=FULL/6-31G*

States and conformations

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