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	hartrees
Energy at 0K	-513.676122
Energy at 298.15K	-513.684565
HF Energy	-513.275522
Nuclear repulsion energy	168.155425

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3175	3020	6.23
2	A'	3165	3011	17.96
3	A'	3092	2942	13.96
4	A'	3090	2939	13.34
5	A'	3084	2934	29.41
6	A'	1605	1527	3.11
7	A'	1590	1513	2.22
8	A'	1584	1507	14.44
9	A'	1497	1424	5.67
10	A'	1463	1391	1.55
11	A'	1377	1310	20.95
12	A'	1135	1080	2.91
13	A'	1037	986	10.24
14	A'	983	935	0.86
15	A'	733	697	1.09
16	A'	691	657	0.81
17	A'	361	344	1.17
18	A'	205	195	0.72
19	A"	3175	3021	19.49
20	A"	3164	3010	14.67
21	A"	3135	2983	9.03
22	A"	1596	1519	8.09
23	A"	1572	1496	9.71
24	A"	1342	1276	0.05
25	A"	1121	1066	0.09
26	A"	1044	993	4.72
27	A"	840	799	4.96
28	A"	254	241	0.16
29	A"	181	173	0.31
30	A"	83	79	0.69

Atom	x (Å)	y (Å)	z (Å)
C1	1.734	-1.334	0.000
H2	1.871	-2.421	0.000
H3	2.217	-0.919	0.889
H4	2.217	-0.919	-0.889
C5	0.222	-0.996	0.000
H6	-0.259	-1.417	-0.890
H7	-0.259	-1.417	0.890
S8	0.000	0.819	0.000
C9	-1.824	0.875	0.000
H10	-2.227	0.391	-0.894
H11	-2.227	0.391	0.894
H12	-2.122	1.928	0.000

	C1	H2	H3	H4	C5	H6	H7	S8	C9	H10	H11	H12
C1		1.0950	1.0942	1.0942	1.5495	2.1833	2.1833	2.7648	4.1879	4.4120	4.4120	5.0500
H2	1.0950		1.7790	1.7790	2.1800	2.5169	2.5169	3.7416	4.9515	5.0502	5.0502	5.9034
H3	1.0942	1.7790		1.7784	2.1864	3.0892	2.5256	2.9548	4.5104	4.9653	4.6340	5.2653
H4	1.0942	1.7790	1.7784		2.1864	2.5256	3.0892	2.9548	4.5104	4.6340	4.9653	5.2653
C5	1.5495	2.1800	2.1864	2.1864		1.0954	1.0954	1.8284	2.7720	2.9530	2.9530	3.7464
H6	2.1833	2.5169	3.0892	2.5256	1.0954		1.7795	2.4208	2.9149	2.6732	3.2139	3.9306
H7	2.1833	2.5169	2.5256	3.0892	1.0954	1.7795		2.4208	2.9149	3.2139	2.6732	3.9306
S8	2.7648	3.7416	2.9548	2.9548	1.8284	2.4208	2.4208		1.8248	2.4380	2.4380	2.3936
C9	4.1879	4.9515	4.5104	4.5104	2.7720	2.9149	2.9149	1.8248		1.0939	1.0939	1.0937
H10	4.4120	5.0502	4.9653	4.6340	2.9530	2.6732	3.2139	2.4380	1.0939		1.7886	1.7807
H11	4.4120	5.0502	4.6340	4.9653	2.9530	3.2139	2.6732	2.4380	1.0939	1.7886		1.7807
H12	5.0500	5.9034	5.2653	5.2653	3.7464	3.9306	3.9306	2.3936	1.0937	1.7807	1.7807

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.094	C1	C5	H7	110.094
C1	C5	S8	109.592	H2	C1	H3	108.710
H2	C1	H4	108.710	H2	C1	C5	109.852
H3	C1	H4	108.720	H3	C1	C5	110.402
H4	C1	C5	110.402	C5	S8	C9	98.712
H6	C5	H7	108.639	H6	C5	S8	109.199
H7	C5	S8	109.199	S8	C9	H10	110.794
S8	C9	H11	110.794	S8	C9	H12	107.545
H10	C9	H11	109.682	H10	C9	H12	108.982
H11	C9	H12	108.982

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

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

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