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	hartrees
Energy at 0K	-517.228104
Energy at 298.15K	-517.236232
Nuclear repulsion energy	166.408195

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3074	3050	9.88
2	A'	3041	3017	26.40
3	A'	2976	2953	21.47
4	A'	2972	2949	33.93
5	A'	2967	2944	35.43
6	A'	1483	1472	1.23
7	A'	1465	1454	0.52
8	A'	1459	1448	12.82
9	A'	1389	1378	1.01
10	A'	1332	1322	6.05
11	A'	1267	1257	42.86
12	A'	1061	1053	2.91
13	A'	961	954	3.02
14	A'	945	937	6.56
15	A'	678	673	1.19
16	A'	634	629	1.27
17	A'	331	328	1.14
18	A'	187	185	0.66
19	A"	3052	3029	21.90
20	A"	3048	3024	30.49
21	A"	3010	2987	13.77
22	A"	1471	1460	5.81
23	A"	1446	1435	5.95
24	A"	1237	1228	0.06
25	A"	1022	1014	0.31
26	A"	948	940	4.18
27	A"	776	770	3.80
28	A"	239	238	0.13
29	A"	164	163	0.27
30	A"	68	68	0.57

Atom	x (Å)	y (Å)	z (Å)
C1	1.739	-1.359	0.000
H2	1.877	-2.452	0.000
H3	2.242	-0.952	0.891
H4	2.242	-0.952	-0.891
C5	0.240	-1.017	0.000
H6	-0.255	-1.435	-0.892
H7	-0.255	-1.435	0.892
S8	0.000	0.828	0.000
C9	-1.846	0.902	0.000
H10	-2.264	0.426	-0.900
H11	-2.264	0.426	0.900
H12	-2.120	1.966	0.000

	C1	H2	H3	H4	C5	H6	H7	S8	C9	H10	H11	H12
C1		1.1019	1.1010	1.1010	1.5377	2.1857	2.1857	2.7939	4.2377	4.4740	4.4740	5.0938
H2	1.1019		1.7820	1.7820	2.1774	2.5253	2.5253	3.7793	5.0108	5.1227	5.1227	5.9581
H3	1.1010	1.7820		1.7825	2.1924	3.1060	2.5428	2.9983	4.5758	5.0406	4.7116	5.3234
H4	1.1010	1.7820	1.7825		2.1924	2.5428	3.1060	2.9983	4.5758	4.7116	5.0406	5.3234
C5	1.5377	2.1774	2.1924	2.1924		1.1024	1.1024	1.8606	2.8337	3.0265	3.0265	3.8035
H6	2.1857	2.5253	3.1060	2.5428	1.1024		1.7846	2.4458	2.9642	2.7384	3.2728	3.9800
H7	2.1857	2.5253	2.5428	3.1060	1.1024	1.7846		2.4458	2.9642	3.2728	2.7384	3.9800
S8	2.7939	3.7793	2.9983	2.9983	1.8606	2.4458	2.4458		1.8470	2.4689	2.4689	2.4064
C9	4.2377	5.0108	4.5758	4.5758	2.8337	2.9642	2.9642	1.8470		1.1005	1.1005	1.0989
H10	4.4740	5.1227	5.0406	4.7116	3.0265	2.7384	3.2728	2.4689	1.1005		1.8002	1.7891
H11	4.4740	5.1227	4.7116	5.0406	3.0265	3.2728	2.7384	2.4689	1.1005	1.8002		1.7891
H12	5.0938	5.9581	5.3234	5.3234	3.8035	3.9800	3.9800	2.4064	1.0989	1.7891	1.7891

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.682	C1	C5	H7	110.682
C1	C5	S8	110.240	H2	C1	H3	107.983
H2	C1	H4	107.983	H2	C1	C5	110.057
H3	C1	H4	108.094	H3	C1	C5	111.298
H4	C1	C5	111.298	C5	S8	C9	99.690
H6	C5	H7	108.069	H6	C5	S8	108.547
H7	C5	S8	108.547	S8	C9	H10	111.244
S8	C9	H11	111.244	S8	C9	H12	106.775
H10	C9	H11	109.747	H10	C9	H12	108.866
H11	C9	H12	108.866

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

using model chemistry: BLYP/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	-0.293
2	H	0.098
3	H	0.112
4	H	0.112
5	C	-0.276
6	H	0.113
7	H	0.113
8	S	0.062
9	C	-0.419
10	H	0.124
11	H	0.124
12	H	0.130

	x	y	z	Total
	-1.004	-1.340	0.000	1.674
CHELPG
AIM
ESP

<r²>	142.212
(<r²>)^1/2	11.925

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

using model chemistry: BLYP/6-31G**

States and conformations

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