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	hartrees
Energy at 0K	-517.250562
Energy at 298.15K	-517.258750
HF Energy	-517.250562
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3101	3040	11.98
2	A'	3071	3011	29.99
3	A'	2998	2939	26.54
4	A'	2991	2932	39.97
5	A'	2986	2928	40.60
6	A'	1507	1477	1.54
7	A'	1490	1461	0.49
8	A'	1484	1455	14.08
9	A'	1411	1383	2.16
10	A'	1362	1335	4.93
11	A'	1293	1268	39.23
12	A'	1083	1061	3.12
13	A'	984	964	2.12
14	A'	967	948	7.89
15	A'	702	688	1.23
16	A'	657	644	1.20
17	A'	342	335	1.13
18	A'	194	190	0.73
19	A"	3080	3020	32.09
20	A"	3069	3009	25.73
21	A"	3031	2972	17.76
22	A"	1496	1466	7.12
23	A"	1471	1442	7.24
24	A"	1259	1234	0.08
25	A"	1046	1025	0.42
26	A"	972	953	4.56
27	A"	788	773	4.26
28	A"	243	238	0.15
29	A"	165	161	0.32
30	A"	62	61	0.54

Atom	x (Å)	y (Å)	z (Å)
C1	1.727	-1.339	0.000
H2	1.868	-2.430	0.000
H3	2.225	-0.930	0.890
H4	2.225	-0.930	-0.890
C5	0.235	-1.001	0.000
H6	-0.258	-1.421	-0.890
H7	-0.258	-1.421	0.890
S8	0.000	0.823	0.000
C9	-1.829	0.878	0.000
H10	-2.240	0.396	-0.898
H11	-2.240	0.396	0.898
H12	-2.123	1.935	0.000

	C1	H2	H3	H4	C5	H6	H7	S8	C9	H10	H11	H12
C1		1.0999	1.0991	1.0991	1.5304	2.1774	2.1774	2.7677	4.1906	4.4218	4.4218	5.0542
H2	1.0999		1.7807	1.7807	2.1701	2.5161	2.5161	3.7514	4.9606	5.0657	5.0657	5.9144
H3	1.0991	1.7807		1.7802	2.1819	3.0951	2.5317	2.9697	4.5274	4.9892	4.6578	5.2829
H4	1.0991	1.7807	1.7802		2.1819	2.5317	3.0951	2.9697	4.5274	4.6578	4.9892	5.2829
C5	1.5304	2.1701	2.1819	2.1819		1.1009	1.1009	1.8392	2.7907	2.9797	2.9797	3.7654
H6	2.1774	2.5161	3.0951	2.5317	1.1009		1.7806	2.4280	2.9230	2.6880	3.2284	3.9411
H7	2.1774	2.5161	2.5317	3.0951	1.1009	1.7806		2.4280	2.9230	3.2284	2.6880	3.9411
S8	2.7677	3.7514	2.9697	2.9697	1.8392	2.4280	2.4280		1.8294	2.4506	2.4506	2.3963
C9	4.1906	4.9606	4.5274	4.5274	2.7907	2.9230	2.9230	1.8294		1.0992	1.0992	1.0973
H10	4.4218	5.0657	4.9892	4.6578	2.9797	2.6880	3.2284	2.4506	1.0992		1.7958	1.7863
H11	4.4218	5.0657	4.6578	4.9892	2.9797	3.2284	2.6880	2.4506	1.0992	1.7958		1.7863
H12	5.0542	5.9144	5.2829	5.2829	3.7654	3.9411	3.9411	2.3963	1.0973	1.7863	1.7863

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	108.070	C1	C5	H7	108.070
C1	C5	S8	110.941	H2	C1	H3	108.680
H2	C1	H4	108.680	H2	C1	C5	110.257
H3	C1	H4	108.684	H3	C1	C5	110.246
H4	C1	C5	110.246	C5	S8	C9	104.817
H6	C5	H7	108.195	H6	C5	S8	110.728
H7	C5	S8	110.728	S8	C9	H10	113.303
S8	C9	H11	113.303	S8	C9	H12	109.971
H10	C9	H11	106.240	H10	C9	H12	106.802
H11	C9	H12	106.802

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

using model chemistry: B97D3/6-31G*

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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Number	Element	Mulliken
1	C	-0.466
2	H	0.157
3	H	0.169
4	H	0.169
5	C	-0.396
6	H	0.169
7	H	0.169
8	S	0.080
9	C	-0.593
10	H	0.178
11	H	0.178
12	H	0.187

	x	y	z	Total
	-1.026	-1.370	0.000	1.712
CHELPG
AIM
ESP

	x	y	z
x	8.435	-1.217	0.000
y	-1.217	7.951	0.000
z	0.000	0.000	5.922

<r²>	139.692
(<r²>)^1/2	11.819

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

using model chemistry: B97D3/6-31G*

States and conformations

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