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	hartrees
Energy at 0K	-517.286156
Energy at 298.15K	-517.294286
Nuclear repulsion energy	166.508552

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3052	3041	10.21
2	A'	3017	3005	29.59
3	A'	2960	2949	9.07
4	A'	2959	2948	46.08
5	A'	2956	2945	45.14
6	A'	1471	1466	2.38
7	A'	1453	1447	0.03
8	A'	1446	1441	12.58
9	A'	1380	1375	2.98
10	A'	1323	1318	4.80
11	A'	1264	1260	38.50
12	A'	1057	1052	3.34
13	A'	957	953	4.41
14	A'	942	939	5.43
15	A'	669	667	1.21
16	A'	628	625	1.39
17	A'	331	330	1.15
18	A'	188	187	0.60
19	A"	3030	3018	2.44
20	A"	3027	3016	56.53
21	A"	2993	2982	10.66
22	A"	1459	1454	8.76
23	A"	1433	1427	7.75
24	A"	1235	1230	0.24
25	A"	1021	1017	1.90
26	A"	946	942	6.93
27	A"	778	775	5.66
28	A"	234	233	0.10
29	A"	164	163	0.24
30	A"	67	66	0.57

Atom	x (Å)	y (Å)	z (Å)
C1	1.737	-1.361	0.000
H2	1.873	-2.452	0.000
H3	2.240	-0.957	0.890
H4	2.240	-0.957	-0.890
C5	0.239	-1.018	0.000
H6	-0.253	-1.431	-0.892
H7	-0.253	-1.431	0.892
S8	0.000	0.827	0.000
C9	-1.845	0.905	0.000
H10	-2.261	0.433	-0.900
H11	-2.261	0.433	0.900
H12	-2.113	1.968	0.000

	C1	H2	H3	H4	C5	H6	H7	S8	C9	H10	H11	H12
C1		1.1001	1.0990	1.0990	1.5369	2.1824	2.1824	2.7939	4.2388	4.4738	4.4738	5.0903
H2	1.1001		1.7784	1.7784	2.1746	2.5221	2.5221	3.7770	5.0099	5.1213	5.1213	5.9529
H3	1.0990	1.7784		1.7802	2.1907	3.1011	2.5380	2.9990	4.5769	5.0395	4.7110	5.3201
H4	1.0990	1.7784	1.7802		2.1907	2.5380	3.1011	2.9990	4.5769	4.7110	5.0395	5.3201
C5	1.5369	2.1746	2.1907	2.1907		1.0996	1.0996	1.8604	2.8357	3.0274	3.0274	3.8015
H6	2.1824	2.5221	3.1011	2.5380	1.0996		1.7838	2.4414	2.9643	2.7397	3.2734	3.9765
H7	2.1824	2.5221	2.5380	3.1011	1.0996	1.7838		2.4414	2.9643	3.2734	2.7397	3.9765
S8	2.7939	3.7770	2.9990	2.9990	1.8604	2.4414	2.4414		1.8467	2.4654	2.4654	2.4017
C9	4.2388	5.0099	4.5769	4.5769	2.8357	2.9643	2.9643	1.8467		1.0980	1.0980	1.0967
H10	4.4738	5.1213	5.0395	4.7110	3.0274	2.7397	3.2734	2.4654	1.0980		1.7991	1.7859
H11	4.4738	5.1213	4.7110	5.0395	3.0274	3.2734	2.7397	2.4654	1.0980	1.7991		1.7859
H12	5.0903	5.9529	5.3201	5.3201	3.8015	3.9765	3.9765	2.4017	1.0967	1.7859	1.7859

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.651	C1	C5	H7	110.651
C1	C5	S8	110.289	H2	C1	H3	107.931
H2	C1	H4	107.931	H2	C1	C5	110.002
H3	C1	H4	108.170	H3	C1	C5	111.338
H4	C1	C5	111.338	C5	S8	C9	99.801
H6	C5	H7	108.409	H6	C5	S8	108.382
H7	C5	S8	108.382	S8	C9	H10	111.140
S8	C9	H11	111.140	S8	C9	H12	106.575
H10	C9	H11	110.022	H10	C9	H12	108.929
H11	C9	H12	108.929

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

using model chemistry: BLYP/6-311G**

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	-0.299
2	H	0.110
3	H	0.121
4	H	0.121
5	C	-0.354
6	H	0.137
7	H	0.137
8	S	0.058
9	C	-0.439
10	H	0.134
11	H	0.134
12	H	0.140

	x	y	z	Total
	-0.996	-1.364	0.000	1.689
CHELPG
AIM
ESP

	x	y	z
x	9.578	-1.342	0.000
y	-1.342	8.976	0.000
z	0.000	0.000	6.211

<r²>	142.803
(<r²>)^1/2	11.950

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

using model chemistry: BLYP/6-311G**

States and conformations

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