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	hartrees
Energy at 0K	-517.283830
Energy at 298.15K	-517.292151
Nuclear repulsion energy	168.946945

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3144	3026	9.41
2	A'	3115	2999	28.34
3	A'	3045	2932	22.85
4	A'	3041	2928	13.70
5	A'	3040	2926	66.52
6	A'	1517	1461	3.80
7	A'	1499	1444	0.41
8	A'	1493	1437	14.07
9	A'	1423	1370	6.43
10	A'	1378	1327	2.63
11	A'	1315	1265	31.72
12	A'	1101	1060	4.08
13	A'	1009	972	1.66
14	A'	978	941	9.42
15	A'	736	708	1.16
16	A'	686	660	1.07
17	A'	347	334	1.12
18	A'	195	188	0.67
19	A"	3125	3009	23.56
20	A"	3120	3003	30.16
21	A"	3084	2969	12.27
22	A"	1508	1451	11.84
23	A"	1482	1427	10.35
24	A"	1278	1230	0.47
25	A"	1063	1023	2.08
26	A"	985	948	8.10
27	A"	799	769	6.65
28	A"	250	241	0.12
29	A"	174	167	0.36
30	A"	76	73	0.69

Atom	x (Å)	y (Å)	z (Å)
C1	1.712	-1.336	0.000
H2	1.854	-2.420	0.000
H3	2.213	-0.933	0.884
H4	2.213	-0.933	-0.884
C5	0.230	-0.996	0.000
H6	-0.259	-1.414	-0.885
H7	-0.259	-1.414	0.885
S8	0.000	0.813	0.000
C9	-1.811	0.888	0.000
H10	-2.231	0.419	-0.893
H11	-2.231	0.419	0.893
H12	-2.089	1.943	0.000

	C1	H2	H3	H4	C5	H6	H7	S8	C9	H10	H11	H12
C1		1.0939	1.0932	1.0932	1.5203	2.1623	2.1623	2.7470	4.1664	4.4070	4.4070	5.0199
H2	1.0939		1.7672	1.7672	2.1593	2.5018	2.5018	3.7265	4.9371	5.0536	5.0536	5.8807
H3	1.0932	1.7672		1.7687	2.1722	3.0782	2.5186	2.9543	4.5051	4.9735	4.6451	5.2503
H4	1.0932	1.7672	1.7687		2.1722	2.5186	3.0782	2.9543	4.5051	4.6451	4.9735	5.2503
C5	1.5203	2.1593	2.1722	2.1722		1.0945	1.0945	1.8234	2.7782	2.9759	2.9759	3.7442
H6	2.1623	2.5018	3.0782	2.5186	1.0945		1.7708	2.4102	2.9143	2.6921	3.2265	3.9247
H7	2.1623	2.5018	2.5186	3.0782	1.0945	1.7708		2.4102	2.9143	3.2265	2.6921	3.9247
S8	2.7470	3.7265	2.9543	2.9543	1.8234	2.4102	2.4102		1.8129	2.4349	2.4349	2.3755
C9	4.1664	4.9371	4.5051	4.5051	2.7782	2.9143	2.9143	1.8129		1.0924	1.0924	1.0910
H10	4.4070	5.0536	4.9735	4.6451	2.9759	2.6921	3.2265	2.4349	1.0924		1.7859	1.7721
H11	4.4070	5.0536	4.6451	4.9735	2.9759	3.2265	2.6921	2.4349	1.0924	1.7859		1.7721
H12	5.0199	5.8807	5.2503	5.2503	3.7442	3.9247	3.9247	2.3755	1.0910	1.7721	1.7721

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.518	C1	C5	H7	110.518
C1	C5	S8	110.149	H2	C1	H3	107.808
H2	C1	H4	107.808	H2	C1	C5	110.317
H3	C1	H4	107.988	H3	C1	C5	111.385
H4	C1	C5	111.385	C5	S8	C9	99.635
H6	C5	H7	107.994	H6	C5	S8	108.801
H7	C5	S8	108.801	S8	C9	H10	111.453
S8	C9	H11	111.453	S8	C9	H12	107.143
H10	C9	H11	109.655	H10	C9	H12	108.510
H11	C9	H12	108.510

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

using model chemistry: B3PW91/6-311G*

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	-0.669
2	H	0.229
3	H	0.237
4	H	0.237
5	C	-0.578
6	H	0.243
7	H	0.243
8	S	0.128
9	C	-0.816
10	H	0.246
11	H	0.246
12	H	0.255

	x	y	z	Total
	-1.048	-1.385	0.000	1.737
CHELPG
AIM
ESP

<r²>	138.673
(<r²>)^1/2	11.776

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

using model chemistry: B3PW91/6-311G*

States and conformations

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