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	hartrees
Energy at 0K	-517.084480
Energy at 298.15K	-517.077267
HF Energy	-517.344748
Nuclear repulsion energy	168.445082

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3139	3029	7.04
2	A'	3110	3001	22.35
3	A'	3041	2934	16.89
4	A'	3038	2932	26.39
5	A'	3035	2929	34.30
6	A'	1504	1451	1.34
7	A'	1486	1434	0.24
8	A'	1481	1429	11.24
9	A'	1412	1363	1.12
10	A'	1353	1305	4.60
11	A'	1295	1250	36.89
12	A'	1089	1051	2.32
13	A'	994	960	1.86
14	A'	964	930	5.86
15	A'	724	699	1.04
16	A'	673	650	1.15
17	A'	343	331	0.86
18	A'	193	186	0.70
19	A"	3119	3010	8.87
20	A"	3116	3007	30.74
21	A"	3078	2970	9.27
22	A"	1493	1440	6.17
23	A"	1467	1416	5.34
24	A"	1265	1220	0.03
25	A"	1044	1007	0.12
26	A"	966	933	2.82
27	A"	790	762	3.08
28	A"	239	231	0.18
29	A"	172	166	0.25
30	A"	75	73	0.60

Atom	x (Å)	y (Å)	z (Å)
C1	1.719	-1.343	0.000
H2	1.858	-2.429	0.000
H3	2.218	-0.937	0.885
H4	2.218	-0.937	-0.885
C5	0.231	-1.001	0.000
H6	-0.262	-1.415	-0.886
H7	-0.262	-1.415	0.886
S8	0.000	0.815	0.000
C9	-1.818	0.894	0.000
H10	-2.233	0.421	-0.894
H11	-2.233	0.421	0.894
H12	-2.092	1.950	0.000

	C1	H2	H3	H4	C5	H6	H7	S8	C9	H10	H11	H12
C1		1.0946	1.0941	1.0941	1.5270	2.1714	2.1714	2.7592	4.1846	4.4189	4.4189	5.0368
H2	1.0946		1.7714	1.7714	2.1649	2.5118	2.5118	3.7385	4.9548	5.0651	5.0651	5.8975
H3	1.0941	1.7714		1.7702	2.1760	3.0845	2.5255	2.9617	4.5188	4.9816	4.6530	5.2624
H4	1.0941	1.7714	1.7702		2.1760	2.5255	3.0845	2.9617	4.5188	4.6530	4.9816	5.2624
C5	1.5270	2.1649	2.1760	2.1760		1.0949	1.0949	1.8309	2.7903	2.9816	2.9816	3.7557
H6	2.1714	2.5118	3.0845	2.5255	1.0949		1.7716	2.4137	2.9209	2.6929	3.2279	3.9314
H7	2.1714	2.5118	2.5255	3.0845	1.0949	1.7716		2.4137	2.9209	3.2279	2.6929	3.9314
S8	2.7592	3.7385	2.9617	2.9617	1.8309	2.4137	2.4137		1.8196	2.4374	2.4374	2.3801
C9	4.1846	4.9548	4.5188	4.5188	2.7903	2.9209	2.9209	1.8196		1.0932	1.0932	1.0919
H10	4.4189	5.0651	4.9816	4.6530	2.9816	2.6929	3.2279	2.4374	1.0932		1.7881	1.7774
H11	4.4189	5.0651	4.6530	4.9816	2.9816	3.2279	2.6929	2.4374	1.0932	1.7881		1.7774
H12	5.0368	5.8975	5.2624	5.2624	3.7557	3.9314	3.9314	2.3801	1.0919	1.7774	1.7774

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.486	C1	C5	H7	110.486
C1	C5	S8	110.210	H2	C1	H3	108.115
H2	C1	H4	108.115	H2	C1	C5	110.058
H3	C1	H4	108.100	H3	C1	C5	111.170
H4	C1	C5	111.170	C5	S8	C9	99.831
H6	C5	H7	107.969	H6	C5	S8	108.815
H7	C5	S8	108.815	S8	C9	H10	111.251
S8	C9	H11	111.251	S8	C9	H12	107.030
H10	C9	H11	109.669	H10	C9	H12	108.772
H11	C9	H12	108.772

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

using model chemistry: G4

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	-0.382
2	H	0.119
3	H	0.135
4	H	0.135
5	C	-0.161
6	H	0.119
7	H	0.119
8	S	-0.131
9	C	-0.375
10	H	0.138
11	H	0.138
12	H	0.147

	x	y	z	Total
	-1.011	-1.336	0.000	1.675
CHELPG
AIM
ESP

<r²>	139.086
(<r²>)^1/2	11.793

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

using model chemistry: G4

States and conformations

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