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	hartrees
Energy at 0K	-555.134915
Energy at 298.15K	-555.145618
HF Energy	-554.714480
Nuclear repulsion energy	231.688710

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3135	3027	37.37
2	A	3133	3024	27.80
3	A	3115	3007	62.96
4	A	3108	3000	37.63
5	A	3080	2973	9.95
6	A	3064	2958	12.30
7	A	3019	2914	26.37
8	A	3012	2907	71.63
9	A	3009	2904	5.06
10	A	2498	2411	26.88
11	A	1549	1495	6.82
12	A	1535	1482	12.26
13	A	1534	1481	2.77
14	A	1530	1477	11.06
15	A	1514	1461	2.19
16	A	1457	1407	2.54
17	A	1456	1405	15.24
18	A	1409	1360	1.85
19	A	1357	1310	9.80
20	A	1342	1295	0.58
21	A	1300	1255	1.93
22	A	1211	1169	1.09
23	A	1152	1112	10.80
24	A	1138	1098	2.48
25	A	1047	1010	2.98
26	A	1029	993	6.09
27	A	994	960	6.18
28	A	873	842	4.04
29	A	856	826	4.45
30	A	815	786	9.89
31	A	580	560	4.45
32	A	454	439	0.47
33	A	377	364	1.04
34	A	329	318	1.08
35	A	247	239	0.59
36	A	231	223	1.14
37	A	214	207	1.06
38	A	198	191	20.39
39	A	107	103	0.04

Atom	x (Å)	y (Å)	z (Å)
S1	1.037	-1.225	-0.007
H2	1.264	-0.977	1.326
C3	1.184	1.637	-0.020
H4	1.384	1.674	1.068
H5	0.736	2.603	-0.322
C6	0.210	0.472	-0.359
H7	0.039	0.434	-1.451
C8	-1.160	0.618	0.368
H9	-1.517	1.656	0.199
H10	-1.006	0.498	1.461
C11	-2.247	-0.381	-0.131
H12	-2.430	-0.241	-1.213
H13	-1.930	-1.424	0.035
H14	-3.201	-0.214	0.402
H15	2.147	1.513	-0.545

	S1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
S1		1.3746	2.8656	3.1108	3.8523	1.9204	2.4153	2.8922	3.8551	3.0492	3.3932	3.8003	2.9739	4.3762	3.0031
H2	1.3746		2.9412	2.6659	3.9761	2.4598	3.3475	3.0559	3.9918	2.7111	3.8481	4.5426	3.4743	4.6236	3.2376
C3	2.8656	2.9412		1.1067	1.1067	1.5553	2.1928	2.5851	2.7101	2.8785	3.9820	4.2442	4.3671	4.7790	1.1033
H4	3.1108	2.6659	1.1067		1.7929	2.2035	3.1133	2.8411	3.0278	2.6918	4.3403	4.8386	4.6523	5.0030	1.7919
H5	3.8523	3.9761	1.1067	1.7929		2.1944	2.5428	2.8299	2.4989	3.2619	4.2232	4.3480	4.8425	4.8952	1.7962
C6	1.9204	2.4598	1.5553	2.2035	2.1944		1.1065	1.5583	2.1668	2.1890	2.6114	2.8654	2.8868	3.5625	2.2060
H7	2.4153	3.3475	2.1928	3.1133	2.5428	1.1065		2.1870	2.5765	3.0945	2.7629	2.5707	3.0881	3.7887	2.5354
C8	2.8922	3.0559	2.5851	2.8411	2.8299	1.5583	2.1870		1.1098	1.1094	1.5586	2.2029	2.2083	2.2051	3.5452
H9	3.8551	3.9918	2.7101	3.0278	2.4989	2.1668	2.5765	1.1098		1.7862	2.1881	2.5349	3.1117	2.5250	3.7411
H10	3.0492	2.7111	2.8785	2.6918	3.2619	2.1890	3.0945	1.1094	1.7862		2.2011	3.1180	2.5659	2.5393	3.8721
C11	3.3932	3.8481	3.9820	4.3403	4.2232	2.6114	2.7629	1.5586	2.1881	2.2011		1.1063	1.1032	1.1053	4.8024
H12	3.8003	4.5426	4.2442	4.8386	4.3480	2.8654	2.5707	2.2029	2.5349	3.1180	1.1063		1.7904	1.7896	4.9466
H13	2.9739	3.4743	4.3671	4.6523	4.8425	2.8868	3.0881	2.2083	3.1117	2.5659	1.1032	1.7904		1.7930	5.0579
H14	4.3762	4.6236	4.7790	5.0030	4.8952	3.5625	3.7887	2.2051	2.5250	2.5393	1.1053	1.7896	1.7930		5.6993
H15	3.0031	3.2376	1.1033	1.7919	1.7962	2.2060	2.5354	3.5452	3.7411	3.8721	4.8024	4.9466	5.0579	5.6993

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	C3	110.628	S1	C6	H7	102.521
S1	C6	C8	112.063	H2	S1	C6	95.141
C3	C6	H7	109.784	C3	C6	C8	112.251
H4	C3	H5	108.193	H4	C3	C6	110.604
H4	C3	H15	108.345	H5	C3	C6	109.894
H5	C3	H15	108.731	C6	C3	H15	111.000
C6	C8	H9	107.414	C6	C8	H10	109.125
C6	C8	C11	113.823	H7	C6	C8	109.139
C8	C11	H12	110.355	C8	C11	H13	110.964
C8	C11	H14	110.589	H9	C8	H10	107.196
H9	C8	C11	109.009	H10	C8	C11	110.036
H12	C11	H13	108.252	H12	C11	H14	108.034
H13	C11	H14	108.556

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

using model chemistry: MP2/SDD

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/SDD

States and conformations

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