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	hartrees
Energy at 0K	-517.285229
Energy at 298.15K	-517.293375
Nuclear repulsion energy	165.102973

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3185	3062	15.58
2	A'	3131	3010	38.87
3	A'	3071	2952	29.99
4	A'	3061	2943	39.87
5	A'	3044	2926	37.22
6	A'	1527	1468	6.95
7	A'	1509	1450	1.75
8	A'	1504	1445	14.90
9	A'	1442	1386	15.28
10	A'	1388	1334	0.23
11	A'	1319	1268	26.47
12	A'	1105	1062	4.09
13	A'	1015	976	5.47
14	A'	992	954	14.72
15	A'	671	645	1.89
16	A'	632	607	1.52
17	A'	335	322	1.63
18	A'	186	179	1.07
19	A"	3168	3046	25.92
20	A"	3153	3031	74.51
21	A"	3127	3006	0.66
22	A"	1515	1456	14.54
23	A"	1494	1436	13.91
24	A"	1277	1227	0.45
25	A"	1064	1022	0.00
26	A"	991	953	8.12
27	A"	809	778	8.73
28	A"	234	225	0.09
29	A"	150	144	0.34
30	A"	61	59	0.67

Atom	x (Å)	y (Å)	z (Å)
C1	1.757	-1.351	0.000
H2	1.917	-2.437	0.000
H3	2.248	-0.935	0.888
H4	2.248	-0.935	-0.888
C5	0.254	-1.037	0.000
H6	-0.235	-1.445	-0.892
H7	-0.235	-1.445	0.892
S8	0.000	0.841	0.000
C9	-1.882	0.887	0.000
H10	-2.275	0.401	-0.898
H11	-2.275	0.401	0.898
H12	-2.171	1.942	0.000

	C1	H2	H3	H4	C5	H6	H7	S8	C9	H10	H11	H12
C1		1.0983	1.0969	1.0969	1.5354	2.1845	2.1845	2.8090	4.2720	4.4872	4.4872	5.1252
H2	1.0983		1.7766	1.7766	2.1739	2.5320	2.5320	3.7975	5.0481	5.1417	5.1417	5.9903
H3	1.0969	1.7766		1.7767	2.1851	3.0974	2.5346	2.9993	4.6004	5.0433	4.7165	5.3467
H4	1.0969	1.7766	1.7767		2.1851	2.5346	3.0974	2.9993	4.6004	4.7165	5.0433	5.3467
C5	1.5354	2.1739	2.1851	2.1851		1.0959	1.0959	1.8950	2.8749	3.0450	3.0450	3.8409
H6	2.1845	2.5320	3.0974	2.5346	1.0959		1.7839	2.4646	2.9910	2.7514	3.2821	4.0013
H7	2.1845	2.5320	2.5346	3.0974	1.0959	1.7839		2.4646	2.9910	3.2821	2.7514	4.0013
S8	2.8090	3.7975	2.9993	2.9993	1.8950	2.4646	2.4646		1.8822	2.4853	2.4853	2.4338
C9	4.2720	5.0481	4.6004	4.6004	2.8749	2.9910	2.9910	1.8822		1.0942	1.0942	1.0933
H10	4.4872	5.1417	5.0433	4.7165	3.0450	2.7514	3.2821	2.4853	1.0942		1.7951	1.7863
H11	4.4872	5.1417	4.7165	5.0433	3.0450	3.2821	2.7514	2.4853	1.0942	1.7951		1.7863
H12	5.1252	5.9903	5.3467	5.3467	3.8409	4.0013	4.0013	2.4338	1.0933	1.7863	1.7863

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.147	C1	C5	H7	111.147
C1	C5	S8	109.501	H2	C1	H3	108.060
H2	C1	H4	108.060	H2	C1	C5	110.161
H3	C1	H4	108.176	H3	C1	C5	111.135
H4	C1	C5	111.135	C5	S8	C9	99.123
H6	C5	H7	108.964	H6	C5	S8	107.989
H7	C5	S8	107.989	S8	C9	H10	110.411
S8	C9	H11	110.411	S8	C9	H12	106.737
H10	C9	H11	110.224	H10	C9	H12	109.494
H11	C9	H12	109.494

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

using model chemistry: B3LYP/SDD

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	-0.597
2	H	0.201
3	H	0.213
4	H	0.213
5	C	-0.544
6	H	0.227
7	H	0.227
8	S	0.145
9	C	-0.796
10	H	0.237
11	H	0.237
12	H	0.238

	x	y	z	Total
	-1.088	-1.520	0.000	1.869
CHELPG
AIM
ESP

	x	y	z
x	8.384	-1.454	0.000
y	-1.454	7.888	0.000
z	0.000	0.000	5.134

<r²>	143.972
(<r²>)^1/2	11.999

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

using model chemistry: B3LYP/SDD

States and conformations

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