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	hartrees
Energy at 0K	-555.637094
Energy at 298.15K	-555.647907
HF Energy	-554.881975
Nuclear repulsion energy	237.797569

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3188	3022	20.68
2	A	3184	3018	14.55
3	A	3167	3002	33.48
4	A	3156	2992	28.83
5	A	3119	2957	20.38
6	A	3098	2936	6.98
7	A	3083	2923	22.84
8	A	3073	2913	33.68
9	A	3066	2906	14.38
10	A	2756	2612	4.75
11	A	1531	1452	4.89
12	A	1516	1437	9.87
13	A	1515	1436	6.20
14	A	1512	1433	3.57
15	A	1499	1421	1.13
16	A	1435	1360	5.20
17	A	1434	1360	5.22
18	A	1402	1329	1.10
19	A	1348	1278	11.37
20	A	1320	1251	0.60
21	A	1294	1227	4.79
22	A	1211	1148	1.13
23	A	1151	1091	1.34
24	A	1142	1083	8.68
25	A	1062	1006	0.15
26	A	1029	976	4.15
27	A	988	937	2.10
28	A	897	850	6.63
29	A	879	834	2.80
30	A	808	766	4.97
31	A	637	604	3.07
32	A	465	440	0.38
33	A	389	368	1.22
34	A	340	322	1.13
35	A	264	250	0.07
36	A	235	223	0.14
37	A	222	211	1.46
38	A	179	170	14.87
39	A	97	91	0.20

Atom	x (Å)	y (Å)	z (Å)
S1	0.622	-1.165	0.020
H2	0.742	-1.110	1.112
C3	1.529	1.171	0.017
H4	1.656	1.136	1.097
H5	1.335	2.199	-0.290
C6	0.352	0.271	-0.387
H7	0.223	0.309	-1.470
C8	-0.924	0.810	0.287
H9	-1.090	1.840	-0.029
H10	-0.788	0.781	1.369
C11	-2.148	-0.026	-0.097
H12	-2.285	-0.001	-1.174
H13	-2.003	-1.058	0.221
H14	-3.034	0.375	0.392
H15	2.443	0.818	-0.462

	S1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
S1		1.0996	2.5064	2.7430	3.4531	1.5168	2.1333	2.5220	3.4590	2.7559	2.9972	3.3512	2.6350	3.9849	2.7352
H2	1.0996		2.6503	2.4253	3.6426	2.0751	2.9912	2.6724	3.6553	2.4461	3.3149	3.9518	2.8867	4.1212	3.0146
C3	2.5064	2.6503		1.0877	1.0898	1.5363	2.1587	2.4939	2.7029	2.7113	3.8689	4.1639	4.1818	4.6474	1.0912
H4	2.7430	2.4253	1.0877		1.7759	2.1566	3.0535	2.7233	3.0493	2.4848	4.1529	4.6880	4.3554	4.8034	1.7752
H5	3.4531	3.6426	1.0898	1.7759		2.1671	2.4910	2.7143	2.4652	3.0454	4.1383	4.3279	4.6922	4.7841	1.7794
C6	1.5168	2.0751	1.5363	2.1566	2.1671		1.0911	1.5399	2.1607	2.1550	2.5340	2.7649	2.7714	3.4761	2.1633
H7	2.1333	2.9912	2.1587	3.0535	2.4910	1.0911		2.1570	2.4792	3.0507	2.7603	2.5444	3.1117	3.7528	2.4908
C8	2.5220	2.6724	2.4939	2.7233	2.7143	1.5399	2.1570		1.0905	1.0913	1.5315	2.1549	2.1581	2.1574	3.4495
H9	3.4590	3.6553	2.7029	3.0493	2.4652	2.1607	2.4792	1.0905		1.7799	2.1472	2.4762	3.0491	2.4712	3.7034
H10	2.7559	2.4461	2.7113	2.4848	3.0454	2.1550	3.0507	1.0913	1.7799		2.1567	3.0526	2.4850	2.4826	3.7147
C11	2.9972	3.3149	3.8689	4.1529	4.1383	2.5340	2.7603	1.5315	2.1472	2.1567		1.0855	1.0890	1.0892	4.6826
H12	3.3512	3.9518	4.1639	4.6880	4.3279	2.7649	2.5444	2.1549	2.4762	3.0526	1.0855		1.7723	1.7765	4.8512
H13	2.6350	2.8867	4.1818	4.3554	4.6922	2.7714	3.1117	2.1581	3.0491	2.4850	1.0890	1.7723		1.7737	4.8740
H14	3.9849	4.1212	4.6474	4.8034	4.7841	3.4761	3.7528	2.1574	2.4712	2.4826	1.0892	1.7765	1.7737		5.5616
H15	2.7352	3.0146	1.0912	1.7752	1.7794	2.1633	2.4908	3.4495	3.7034	3.7147	4.6826	4.8512	4.8740	5.5616

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	C3	110.358	S1	C6	H7	108.672
S1	C6	C8	111.191	H2	S1	C6	103.804
C3	C6	H7	109.318	C3	C6	C8	108.334
H4	C3	H5	109.282	H4	C3	C6	109.351
H4	C3	H15	109.112	H5	C3	C6	110.057
H5	C3	H15	109.343	C6	C3	H15	109.678
C6	C8	H9	109.269	C6	C8	H10	108.776
C6	C8	C11	111.182	H7	C6	C8	108.939
C8	C11	H12	109.679	C8	C11	H13	109.727
C8	C11	H14	109.659	H9	C8	H10	109.328
H9	C8	C11	108.785	H10	C8	C11	109.478
H12	C11	H13	109.181	H12	C11	H14	109.545
H13	C11	H14	109.034

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

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 CH3CH(SH)CH2CH3 (2-Butanethiol)

using model chemistry: MP2/TZVP

States and conformations

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