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	hartrees
Energy at 0K	-517.333013
Energy at 298.15K	-517.341190
HF Energy	-517.333013
Nuclear repulsion energy	168.435024

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3082	3039	10.69
2	A'	3051	3008	28.20
3	A'	2984	2942	25.73
4	A'	2977	2936	32.01
5	A'	2975	2933	49.48
6	A'	1476	1455	1.88
7	A'	1458	1438	0.21
8	A'	1453	1432	10.71
9	A'	1384	1364	2.50
10	A'	1323	1305	2.84
11	A'	1267	1249	29.70
12	A'	1067	1052	1.86
13	A'	972	959	3.26
14	A'	949	935	4.30
15	A'	697	687	1.02
16	A'	652	643	1.10
17	A'	340	335	0.84
18	A'	193	190	0.66
19	A"	3058	3016	27.08
20	A"	3050	3008	27.70
21	A"	3014	2972	14.29
22	A"	1464	1444	7.97
23	A"	1439	1419	5.66
24	A"	1242	1225	0.03
25	A"	1026	1012	0.17
26	A"	952	939	2.70
27	A"	778	767	3.05
28	A"	230	226	0.18
29	A"	163	161	0.29
30	A"	63	62	0.50

Atom	x (Å)	y (Å)	z (Å)
C1	1.720	-1.337	0.000
H2	1.862	-2.423	0.000
H3	2.216	-0.929	0.886
H4	2.216	-0.929	-0.886
C5	0.233	-0.999	0.000
H6	-0.261	-1.412	-0.887
H7	-0.261	-1.412	0.887
S8	0.000	0.818	0.000
C9	-1.821	0.882	0.000
H10	-2.228	0.402	-0.895
H11	-2.228	0.402	0.895
H12	-2.106	1.936	0.000

	C1	H2	H3	H4	C5	H6	H7	S8	C9	H10	H11	H12
C1		1.0950	1.0944	1.0944	1.5254	2.1717	2.1717	2.7576	4.1788	4.4065	4.4065	5.0351
H2	1.0950		1.7729	1.7729	2.1637	2.5129	2.5129	3.7378	4.9481	5.0510	5.0510	5.8944
H3	1.0944	1.7729		1.7718	2.1737	3.0842	2.5238	2.9579	4.5125	4.9698	4.6397	5.2606
H4	1.0944	1.7729	1.7718		2.1737	2.5238	3.0842	2.9579	4.5125	4.6397	4.9698	5.2606
C5	1.5254	2.1637	2.1737	2.1737		1.0956	1.0956	1.8321	2.7847	2.9701	2.9701	3.7529
H6	2.1717	2.5129	3.0842	2.5238	1.0956		1.7738	2.4140	2.9122	2.6762	3.2152	3.9242
H7	2.1717	2.5129	2.5238	3.0842	1.0956	1.7738		2.4140	2.9122	3.2152	2.6762	3.9242
S8	2.7576	3.7378	2.9579	2.9579	1.8321	2.4140	2.4140		1.8221	2.4371	2.4371	2.3842
C9	4.1788	4.9481	4.5125	4.5125	2.7847	2.9122	2.9122	1.8221		1.0940	1.0940	1.0923
H10	4.4065	5.0510	4.9698	4.6397	2.9701	2.6762	3.2152	2.4371	1.0940		1.7900	1.7801
H11	4.4065	5.0510	4.6397	4.9698	2.9701	3.2152	2.6762	2.4371	1.0940	1.7900		1.7801
H12	5.0351	5.8944	5.2606	5.2606	3.7529	3.9242	3.9242	2.3842	1.0923	1.7801	1.7801

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	108.080	C1	C5	H7	108.080
C1	C5	S8	110.979	H2	C1	H3	108.706
H2	C1	H4	108.706	H2	C1	C5	110.283
H3	C1	H4	108.684	H3	C1	C5	110.208
H4	C1	C5	110.208	C5	S8	C9	104.794
H6	C5	H7	108.101	H6	C5	S8	110.744
H7	C5	S8	110.744	S8	C9	H10	113.306
S8	C9	H11	113.306	S8	C9	H12	110.005
H10	C9	H11	106.215	H10	C9	H12	106.792
H11	C9	H12	106.792

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

using model chemistry: B97D3/cc-pVTZ

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	-0.262
2	H	0.086
3	H	0.092
4	H	0.092
5	C	-0.127
6	H	0.088
7	H	0.088
8	S	-0.091
9	C	-0.257
10	H	0.095
11	H	0.095
12	H	0.102

	x	y	z	Total
	-0.936	-1.257	0.000	1.568
CHELPG
AIM
ESP

	x	y	z
x	10.055	-1.408	0.000
y	-1.408	9.216	0.000
z	0.000	0.000	6.776

<r²>	139.174
(<r²>)^1/2	11.797

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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