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	hartrees
Energy at 0K	-516.996911
Energy at 298.15K
HF Energy	-516.825552
Nuclear repulsion energy	168.659621

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3188	3026	8.32
2	A'	3162	3002	23.74
3	A'	3089	2932	17.36
4	A'	3087	2930	23.47
5	A'	3084	2927	41.07
6	A'	1555	1476	1.72
7	A'	1541	1462	0.59
8	A'	1533	1456	14.20
9	A'	1461	1387	2.81
10	A'	1416	1344	4.15
11	A'	1345	1277	33.86
12	A'	1119	1062	3.54
13	A'	1020	968	1.01
14	A'	1000	949	7.81
15	A'	748	710	1.05
16	A'	695	660	0.91
17	A'	351	333	1.09
18	A'	199	189	0.64
19	A"	3172	3011	18.11
20	A"	3168	3007	25.08
21	A"	3130	2971	12.41
22	A"	1544	1466	7.36
23	A"	1519	1442	7.87
24	A"	1301	1235	0.03
25	A"	1084	1029	0.37
26	A"	1007	956	3.77
27	A"	813	771	3.80
28	A"	253	240	0.16
29	A"	173	164	0.29
30	A"	75	71	0.57

Atom	x (Å)	y (Å)	z (Å)
C1	1.718	-1.337	0.000
H2	1.855	-2.422	0.000
H3	2.215	-0.932	0.885
H4	2.215	-0.932	-0.885
C5	0.231	-0.996	0.000
H6	-0.257	-1.416	-0.885
H7	-0.257	-1.416	0.885
S8	0.000	0.817	0.000
C9	-1.817	0.882	0.000
H10	-2.231	0.407	-0.892
H11	-2.231	0.407	0.892
H12	-2.104	1.935	0.000

	C1	H2	H3	H4	C5	H6	H7	S8	C9	H10	H11	H12
C1		1.0935	1.0928	1.0928	1.5257	2.1657	2.1657	2.7550	4.1733	4.4076	4.4076	5.0308
H2	1.0935		1.7701	1.7701	2.1612	2.5012	2.5012	3.7323	4.9392	5.0485	5.0485	5.8865
H3	1.0928	1.7701		1.7702	2.1733	3.0785	2.5187	2.9573	4.5082	4.9710	4.6423	5.2582
H4	1.0928	1.7701	1.7702		2.1733	2.5187	3.0785	2.9573	4.5082	4.6423	4.9710	5.2582
C5	1.5257	2.1612	2.1733	2.1733		1.0942	1.0942	1.8276	2.7783	2.9702	2.9702	3.7470
H6	2.1657	2.5012	3.0785	2.5187	1.0942		1.7699	2.4153	2.9146	2.6862	3.2209	3.9268
H7	2.1657	2.5012	2.5187	3.0785	1.0942	1.7699		2.4153	2.9146	3.2209	2.6862	3.9268
S8	2.7550	3.7323	2.9573	2.9573	1.8276	2.4153	2.4153		1.8177	2.4371	2.4371	2.3823
C9	4.1733	4.9392	4.5082	4.5082	2.7783	2.9146	2.9146	1.8177		1.0925	1.0925	1.0913
H10	4.4076	5.0485	4.9710	4.6423	2.9702	2.6862	3.2209	2.4371	1.0925		1.7845	1.7742
H11	4.4076	5.0485	4.6423	4.9710	2.9702	3.2209	2.6862	2.4371	1.0925	1.7845		1.7742
H12	5.0308	5.8865	5.2582	5.2582	3.7470	3.9268	3.9268	2.3823	1.0913	1.7742	1.7742

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.421	C1	C5	H7	110.421
C1	C5	S8	110.164	H2	C1	H3	108.113
H2	C1	H4	108.113	H2	C1	C5	110.103
H3	C1	H4	108.178	H3	C1	C5	111.112
H4	C1	C5	111.112	C5	S8	C9	99.311
H6	C5	H7	107.950	H6	C5	S8	108.916
H7	C5	S8	108.916	S8	C9	H10	111.292
S8	C9	H11	111.292	S8	C9	H12	107.309
H10	C9	H11	109.515	H10	C9	H12	108.670
H11	C9	H12	108.670

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

using model chemistry: B2PLYP/6-31G*

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	-0.475
2	H	0.161
3	H	0.172
4	H	0.172
5	C	-0.417
6	H	0.173
7	H	0.173
8	S	0.099
9	C	-0.609
10	H	0.180
11	H	0.180
12	H	0.190

	x	y	z
x	8.072	-1.123	0.000
y	-1.123	7.692	0.000
z	0.000	0.000	5.790

<r²>	138.874
(<r²>)^1/2	11.784

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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