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	hartrees
Energy at 0K	-516.385379
Energy at 298.15K	-516.393760
HF Energy	-515.795673
Nuclear repulsion energy	168.792327

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3208	3049	5.75
2	A'	3194	3035	16.07
3	A'	3093	2940	20.11
4	A'	3085	2932	10.65
5	A'	3082	2929	49.43
6	A'	1504	1430	2.03
7	A'	1489	1415	0.04
8	A'	1483	1410	10.93
9	A'	1409	1339	2.61
10	A'	1357	1289	2.92
11	A'	1299	1235	29.63
12	A'	1105	1051	2.25
13	A'	1023	972	1.09
14	A'	970	922	5.00
15	A'	762	724	1.07
16	A'	709	674	0.78
17	A'	353	335	0.72
18	A'	199	189	0.56
19	A"	3199	3041	16.92
20	A"	3187	3029	14.24
21	A"	3143	2987	15.74
22	A"	1493	1419	7.91
23	A"	1469	1396	6.86
24	A"	1269	1206	0.06
25	A"	1054	1002	0.18
26	A"	976	928	2.72
27	A"	795	756	2.75
28	A"	261	248	0.14
29	A"	176	167	0.38
30	A"	78	74	0.44

Atom	x (Å)	y (Å)	z (Å)
C1	1.718	-1.323	0.000
H2	1.864	-2.415	0.000
H3	2.214	-0.909	0.892
H4	2.214	-0.909	-0.892
C5	0.229	-0.986	0.000
H6	-0.264	-1.409	-0.892
H7	-0.264	-1.409	0.892
S8	0.000	0.821	0.000
C9	-1.814	0.855	0.000
H10	-2.219	0.365	-0.900
H11	-2.219	0.365	0.900
H12	-2.126	1.910	0.000

	C1	H2	H3	H4	C5	H6	H7	S8	C9	H10	H11	H12
C1		1.1014	1.1012	1.1012	1.5269	2.1752	2.1752	2.7480	4.1496	4.3778	4.3778	5.0226
H2	1.1014		1.7848	1.7848	2.1714	2.5165	2.5165	3.7346	4.9209	5.0211	5.0211	5.8836
H3	1.1012	1.7848		1.7836	2.1774	3.0939	2.5277	2.9483	4.4868	4.9487	4.6130	5.2511
H4	1.1012	1.7848	1.7836		2.1774	2.5277	3.0939	2.9483	4.4868	4.6130	4.9487	5.2511
C5	1.5269	2.1714	2.1774	2.1774		1.1039	1.1039	1.8214	2.7497	2.9376	2.9376	3.7319
H6	2.1752	2.5165	3.0939	2.5277	1.1039		1.7847	2.4170	2.8854	2.6410	3.1915	3.9088
H7	2.1752	2.5165	2.5277	3.0939	1.1039	1.7847		2.4170	2.8854	3.1915	2.6410	3.9088
S8	2.7480	3.7346	2.9483	2.9483	1.8214	2.4170	2.4170		1.8142	2.4379	2.4379	2.3880
C9	4.1496	4.9209	4.4868	4.4868	2.7497	2.8854	2.8854	1.8142		1.1015	1.1015	1.1000
H10	4.3778	5.0211	4.9487	4.6130	2.9376	2.6410	3.1915	2.4379	1.1015		1.7994	1.7897
H11	4.3778	5.0211	4.6130	4.9487	2.9376	3.1915	2.6410	2.4379	1.1015	1.7994		1.7897
H12	5.0226	5.8836	5.2511	5.2511	3.7319	3.9088	3.9088	2.3880	1.1000	1.7897	1.7897

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.513	C1	C5	H7	110.513
C1	C5	S8	110.004	H2	C1	H3	108.251
H2	C1	H4	108.251	H2	C1	C5	110.367
H3	C1	H4	108.165	H3	C1	C5	110.855
H4	C1	C5	110.855	C5	S8	C9	98.280
H6	C5	H7	107.866	H6	C5	S8	108.946
H7	C5	S8	108.946	S8	C9	H10	111.094
S8	C9	H11	111.094	S8	C9	H12	107.515
H10	C9	H11	109.523	H10	C9	H12	108.769
H11	C9	H12	108.769

All results from a given calculation for CH₃SCH₂CH₃ (Ethane, (methylthio)-)

using model chemistry: MP2=FULL/cc-pVDZ

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 CH3SCH2CH3 (Ethane, (methylthio)-)

using model chemistry: MP2=FULL/cc-pVDZ

States and conformations

All results from a given calculation for CH₃SCH₂CH₃ (Ethane, (methylthio)-)