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	hartrees
Energy at 0K	-515.848720
Energy at 298.15K	-515.857288
HF Energy	-515.848720
Nuclear repulsion energy	169.858065

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3262	2956	13.99
2	A'	3226	2924	41.88
3	A'	3177	2879	30.45
4	A'	3174	2877	35.36
5	A'	3166	2869	38.90
6	A'	1620	1468	1.92
7	A'	1611	1460	1.21
8	A'	1602	1452	9.71
9	A'	1537	1393	1.64
10	A'	1483	1344	4.10
11	A'	1422	1289	30.20
12	A'	1175	1065	2.33
13	A'	1054	956	1.11
14	A'	1048	950	4.12
15	A'	790	716	1.67
16	A'	735	666	1.48
17	A'	372	337	0.86
18	A'	213	193	0.59
19	A"	3247	2943	12.83
20	A"	3239	2935	59.72
21	A"	3210	2909	3.23
22	A"	1610	1459	7.99
23	A"	1588	1439	6.83
24	A"	1373	1244	0.01
25	A"	1135	1029	0.18
26	A"	1051	952	1.40
27	A"	848	769	2.09
28	A"	256	232	0.20
29	A"	186	168	0.39
30	A"	87	79	0.67

Atom	x (Å)	y (Å)	z (Å)
C1	1.611	-1.347	0.000
H2	1.687	-2.430	0.000
H3	2.113	-0.964	0.879
H4	2.113	-0.964	-0.879
C5	0.136	-0.918	0.000
H6	-0.344	-1.345	-0.888
H7	-0.344	-1.345	0.888
S8	0.000	0.713	0.000
C9	-1.611	0.997	0.000
H10	-2.120	0.588	-0.873
H11	-2.120	0.588	0.873
H12	-1.795	2.067	0.000

	C1	H2	H3	H4	C5	H6	H7	S8	C9	H10	H11	H12
C1		1.0857	1.0822	1.0822	1.5362	2.1472	2.1472	2.6150	3.9846	4.2925	4.2925	4.8221
H2	1.0857		1.7611	1.7611	2.1663	2.4678	2.4678	3.5671	4.7565	4.9359	4.9359	5.6872
H3	1.0822	1.7611		1.7582	2.1643	3.0505	2.4864	2.8376	4.3002	4.8373	4.5087	5.0233
H4	1.0822	1.7611	1.7582		2.1643	2.4864	3.0505	2.8376	4.3002	4.5087	4.8373	5.0233
C5	1.5362	2.1663	2.1643	2.1643		1.0964	1.0964	1.6366	2.5922	2.8493	2.8493	3.5546
H6	2.1472	2.4678	3.0505	2.4864	1.0964		1.7764	2.2684	2.8077	2.6253	3.1616	3.8129
H7	2.1472	2.4678	2.4864	3.0505	1.0964	1.7764		2.2684	2.8077	3.1616	2.6253	3.8129
S8	2.6150	3.5671	2.8376	2.8376	1.6366	2.2684	2.2684		1.6363	2.2964	2.2964	2.2482
C9	3.9846	4.7565	4.3002	4.3002	2.5922	2.8077	2.8077	1.6363		1.0905	1.0905	1.0853
H10	4.2925	4.9359	4.8373	4.5087	2.8493	2.6253	3.1616	2.2964	1.0905		1.7469	1.7482
H11	4.2925	4.9359	4.5087	4.8373	2.8493	3.1616	2.6253	2.2964	1.0905	1.7469		1.7482
H12	4.8221	5.6872	5.0233	5.0233	3.5546	3.8129	3.8129	2.2482	1.0853	1.7482	1.7482

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	108.133	C1	C5	H7	108.133
C1	C5	S8	110.976	H2	C1	H3	108.654
H2	C1	H4	108.654	H2	C1	C5	110.246
H3	C1	H4	108.652	H3	C1	C5	110.293
H4	C1	C5	110.293	C5	S8	C9	104.752
H6	C5	H7	108.213	H6	C5	S8	110.641
H7	C5	S8	110.641	S8	C9	H10	113.217
S8	C9	H11	113.217	S8	C9	H12	109.730
H10	C9	H11	106.442	H10	C9	H12	106.924
H11	C9	H12	106.924

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

using model chemistry: HF/Def2TZVPP

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	-0.170
2	H	0.056
3	H	0.065
4	H	0.065
5	C	-0.076
6	H	0.052
7	H	0.052
8	S	-0.068
9	C	-0.216
10	H	0.075
11	H	0.075
12	H	0.091

	x	y	z	Total
	-1.072	-1.363	0.000	1.734
CHELPG
AIM
ESP

	x	y	z
x	9.182	-1.227	0.000
y	-1.227	8.629	0.000
z	0.000	0.000	6.591

<r²>	137.922
(<r²>)^1/2	11.744

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

using model chemistry: HF/Def2TZVPP

States and conformations

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