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	hartrees
Energy at 0K	-31.868185
Energy at 298.15K	-31.876369
Nuclear repulsion energy	68.969638

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3130	3051	17.02
2	A'	3074	2995	43.55
3	A'	3010	2934	34.10
4	A'	3003	2926	44.49
5	A'	2991	2914	47.53
6	A'	1526	1487	4.52
7	A'	1504	1466	0.21
8	A'	1495	1457	13.24
9	A'	1438	1401	8.23
10	A'	1373	1338	3.14
11	A'	1304	1271	40.22
12	A'	1095	1067	4.10
13	A'	1000	975	4.59
14	A'	978	953	9.50
15	A'	675	658	2.42
16	A'	630	614	2.14
17	A'	327	319	1.69
18	A'	183	178	0.84
19	A"	3110	3030	23.48
20	A"	3097	3018	73.74
21	A"	3068	2990	3.14
22	A"	1516	1477	11.79
23	A"	1488	1450	12.87
24	A"	1267	1235	0.06
25	A"	1049	1022	0.32
26	A"	974	949	5.18
27	A"	800	780	5.62
28	A"	239	233	0.09
29	A"	146	142	0.33
30	A"	72	70	0.46

Atom	x (Å)	y (Å)	z (Å)
C1	-1.340	1.641	0.000
H2	-1.156	2.725	0.000
H3	-1.935	1.398	0.889
H4	-1.935	1.398	-0.889
C5	0.000	0.878	0.000
H6	0.591	1.115	-0.893
H7	0.591	1.115	0.893
S8	-0.333	-1.004	0.000
C9	1.458	-1.628	0.000
H10	1.982	-1.287	-0.899
H11	1.982	-1.287	0.899
H12	1.407	-2.720	0.000

	C1	H2	H3	H4	C5	H6	H7	S8	C9	H10	H11	H12
C1		1.0991	1.0970	1.0970	1.5423	2.1919	2.1919	2.8304	4.3033	4.5183	4.5183	5.1546
H2	1.0991		1.7771	1.7771	2.1790	2.5382	2.5382	3.8185	5.0777	5.1717	5.1717	6.0184
H3	1.0970	1.7771		1.7776	2.1921	3.1045	2.5422	3.0208	4.6325	5.0739	4.7485	5.3776
H4	1.0970	1.7771	1.7776		2.1921	2.5422	3.1045	3.0208	4.6325	4.7485	5.0739	5.3776
C5	1.5423	2.1790	2.1921	2.1921		1.0970	1.0970	1.9109	2.8993	3.0693	3.0693	3.8636
H6	2.1919	2.5382	3.1045	2.5422	1.0970		1.7861	2.4782	3.0124	2.7752	3.3036	4.0218
H7	2.1919	2.5382	2.5422	3.1045	1.0970	1.7861		2.4782	3.0124	3.3036	2.7752	4.0218
S8	2.8304	3.8185	3.0208	3.0208	1.9109	2.4782	2.4782		1.8966	2.4991	2.4991	2.4440
C9	4.3033	5.0777	4.6325	4.6325	2.8993	3.0124	3.0124	1.8966		1.0951	1.0951	1.0935
H10	4.5183	5.1717	5.0739	4.7485	3.0693	2.7752	3.3036	2.4991	1.0951		1.7981	1.7874
H11	4.5183	5.1717	4.7485	5.0739	3.0693	3.3036	2.7752	2.4991	1.0951	1.7981		1.7874
H12	5.1546	6.0184	5.3776	5.3776	3.8636	4.0218	4.0218	2.4440	1.0935	1.7874	1.7874

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.179	C1	C5	H7	111.179
C1	C5	S8	109.636	H2	C1	H3	108.037
H2	C1	H4	108.037	H2	C1	C5	110.035
H3	C1	H4	108.231	H3	C1	C5	111.193
H4	C1	C5	111.193	C5	S8	C9	99.190
H6	C5	H7	108.990	H6	C5	S8	107.871
H7	C5	S8	107.871	S8	C9	H10	110.419
S8	C9	H11	110.419	S8	C9	H12	106.532
H10	C9	H11	110.369	H10	C9	H12	109.510
H11	C9	H12	109.510

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

using model chemistry: B3LYP/CEP-121G

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	-0.458
2	H	0.151
3	H	0.163
4	H	0.163
5	C	-0.463
6	H	0.171
7	H	0.171
8	S	0.229
9	C	-0.672
10	H	0.180
11	H	0.180
12	H	0.185

	x	y	z	Total
	1.565	1.128	0.000	1.929
CHELPG
AIM
ESP

	x	y	z
x	8.540	-1.302	0.000
y	-1.302	9.779	0.000
z	0.000	0.000	6.286

<r²>	116.323
(<r²>)^1/2	10.785

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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