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	hartrees
Energy at 0K	-514.724955
Energy at 298.15K	-514.733106
Nuclear repulsion energy	164.684385

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3179	3067	4.63
2	A'	3119	3010	20.88
3	A'	3084	2976	11.82
4	A'	3078	2970	22.33
5	A'	3057	2950	19.08
6	A'	1569	1514	4.29
7	A'	1544	1489	5.34
8	A'	1536	1483	11.81
9	A'	1466	1415	8.21
10	A'	1391	1343	2.20
11	A'	1317	1271	35.74
12	A'	1104	1065	3.19
13	A'	994	959	15.00
14	A'	983	948	0.83
15	A'	652	629	3.42
16	A'	624	602	1.93
17	A'	336	324	1.83
18	A'	182	175	0.81
19	A"	3166	3055	10.24
20	A"	3150	3040	32.06
21	A"	3122	3013	1.19
22	A"	1561	1506	9.68
23	A"	1537	1483	12.03
24	A"	1306	1260	0.27
25	A"	1063	1026	0.07
26	A"	980	945	6.49
27	A"	810	782	6.12
28	A"	239	231	0.10
29	A"	148	143	0.30
30	A"	60	58	0.63

Atom	x (Å)	y (Å)	z (Å)
C1	1.768	-1.335	0.000
H2	1.941	-2.417	0.000
H3	2.243	-0.907	0.889
H4	2.243	-0.907	-0.889
C5	0.261	-1.046	0.000
H6	-0.222	-1.447	-0.894
H7	-0.222	-1.447	0.894
S8	0.000	0.845	0.000
C9	-1.902	0.869	0.000
H10	-2.276	0.377	-0.899
H11	-2.276	0.377	0.899
H12	-2.192	1.920	0.000

	C1	H2	H3	H4	C5	H6	H7	S8	C9	H10	H11	H12
C1		1.0960	1.0944	1.0944	1.5338	2.1843	2.1843	2.8063	4.2800	4.4816	4.4816	5.1257
H2	1.0960		1.7772	1.7772	2.1683	2.5338	2.5338	3.7958	5.0560	5.1376	5.1376	5.9912
H3	1.0944	1.7772		1.7772	2.1759	3.0893	2.5232	2.9816	4.5956	5.0259	4.6972	5.3341
H4	1.0944	1.7772	1.7772		2.1759	2.5232	3.0893	2.9816	4.5956	4.6972	5.0259	5.3341
C5	1.5338	2.1683	2.1759	2.1759		1.0925	1.0925	1.9091	2.8887	3.0444	3.0444	3.8493
H6	2.1843	2.5338	3.0893	2.5232	1.0925		1.7877	2.4703	2.9971	2.7464	3.2799	4.0022
H7	2.1843	2.5338	2.5232	3.0893	1.0925	1.7877		2.4703	2.9971	3.2799	2.7464	4.0022
S8	2.8063	3.7958	2.9816	2.9816	1.9091	2.4703	2.4703		1.9018	2.4914	2.4914	2.4417
C9	4.2800	5.0560	4.5956	4.5956	2.8887	2.9971	2.9971	1.9018		1.0912	1.0912	1.0906
H10	4.4816	5.1376	5.0259	4.6972	3.0444	2.7464	3.2799	2.4914	1.0912		1.7984	1.7881
H11	4.4816	5.1376	4.6972	5.0259	3.0444	3.2799	2.7464	2.4914	1.0912	1.7984		1.7881
H12	5.1257	5.9912	5.3341	5.3341	3.8493	4.0022	4.0022	2.4417	1.0906	1.7881	1.7881

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.441	C1	C5	H7	111.441
C1	C5	S8	108.709	H2	C1	H3	108.457
H2	C1	H4	108.457	H2	C1	C5	109.964
H3	C1	H4	108.578	H3	C1	C5	110.659
H4	C1	C5	110.659	C5	S8	C9	98.579
H6	C5	H7	109.801	H6	C5	S8	107.646
H7	C5	S8	107.646	S8	C9	H10	109.701
S8	C9	H11	109.701	S8	C9	H12	106.173
H10	C9	H11	110.981	H10	C9	H12	110.084
H11	C9	H12	110.084

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

using model chemistry: B3LYP/3-21G

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	ESP
1	C	-0.562	-0.301
2	H	0.200	0.083
3	H	0.210	0.118
4	H	0.210	0.118
5	C	-0.603	-0.095
6	H	0.221	0.117
7	H	0.221	0.117
8	S	0.223	-0.237
9	C	-0.792	-0.374
10	H	0.221	0.135
11	H	0.221	0.135
12	H	0.231	0.183

	x	y	z	Total
	-1.062	-1.576	0.000	1.901
CHELPG
AIM
ESP	-1.082	-1.548	0.000	1.889

	x	y	z
x	8.194	-1.332	0.000
y	-1.332	7.636	0.000
z	0.000	0.000	5.143

<r²>	144.486
(<r²>)^1/2	12.020

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

using model chemistry: B3LYP/3-21G

States and conformations

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