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	hartrees
Energy at 0K	-517.168712
Energy at 298.15K	-517.176733
Nuclear repulsion energy	163.226793

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3106	3082	10.58
2	A'	3040	3017	31.79
3	A'	2993	2970	22.74
4	A'	2991	2968	32.28
5	A'	2972	2950	31.80
6	A'	1512	1501	3.41
7	A'	1492	1481	0.16
8	A'	1485	1474	14.30
9	A'	1423	1412	4.02
10	A'	1349	1339	4.19
11	A'	1281	1271	45.23
12	A'	1075	1067	2.78
13	A'	977	970	7.60
14	A'	960	953	7.97
15	A'	631	626	2.74
16	A'	591	587	2.42
17	A'	321	319	1.90
18	A'	177	175	0.87
19	A"	3085	3061	18.80
20	A"	3065	3042	54.67
21	A"	3037	3014	1.46
22	A"	1500	1489	8.00
23	A"	1477	1466	9.76
24	A"	1257	1248	0.19
25	A"	1030	1023	0.09
26	A"	956	948	6.32
27	A"	795	788	5.48
28	A"	233	231	0.09
29	A"	145	144	0.27
30	A"	57	56	0.56

Atom	x (Å)	y (Å)	z (Å)
C1	1.774	-1.366	0.000
H2	1.934	-2.459	0.000
H3	2.269	-0.949	0.893
H4	2.269	-0.949	-0.893
C5	0.268	-1.055	0.000
H6	-0.228	-1.458	-0.897
H7	-0.228	-1.458	0.897
S8	0.000	0.857	0.000
C9	-1.911	0.889	0.000
H10	-2.301	0.399	-0.904
H11	-2.301	0.399	0.904
H12	-2.199	1.950	0.000

	C1	H2	H3	H4	C5	H6	H7	S8	C9	H10	H11	H12
C1		1.1046	1.1026	1.1026	1.5381	2.1962	2.1962	2.8442	4.3209	4.5316	4.5316	5.1751
H2	1.1046		1.7859	1.7859	2.1790	2.5460	2.5460	3.8388	5.0989	5.1880	5.1880	6.0431
H3	1.1026	1.7859		1.7855	2.1935	3.1143	2.5485	3.0342	4.6530	5.0916	4.7640	5.4002
H4	1.1026	1.7859	1.7855		2.1935	2.5485	3.1143	3.0342	4.6530	4.7640	5.0916	5.4002
C5	1.5381	2.1790	2.1935	2.1935		1.1020	1.1020	1.9303	2.9204	3.0865	3.0865	3.8874
H6	2.1962	2.5460	3.1143	2.5485	1.1020		1.7946	2.4936	3.0249	2.7826	3.3147	4.0377
H7	2.1962	2.5460	2.5485	3.1143	1.1020	1.7946		2.4936	3.0249	3.3147	2.7826	4.0377
S8	2.8442	3.8388	3.0342	3.0342	1.9303	2.4936	2.4936		1.9116	2.5140	2.5140	2.4557
C9	4.3209	5.0989	4.6530	4.6530	2.9204	3.0249	3.0249	1.9116		1.0998	1.0998	1.0985
H10	4.5316	5.1880	5.0916	4.7640	3.0865	2.7826	3.3147	2.5140	1.0998		1.8078	1.7980
H11	4.5316	5.1880	4.7640	5.0916	3.0865	3.3147	2.7826	2.5140	1.0998	1.8078		1.7980
H12	5.1751	6.0431	5.4002	5.4002	3.8874	4.0377	4.0377	2.4557	1.0985	1.7980	1.7980

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.519	C1	C5	H7	111.519
C1	C5	S8	109.661	H2	C1	H3	108.022
H2	C1	H4	108.022	H2	C1	C5	110.000
H3	C1	H4	108.139	H3	C1	C5	111.268
H4	C1	C5	111.268	C5	S8	C9	98.952
H6	C5	H7	109.032	H6	C5	S8	107.473
H7	C5	S8	107.473	S8	C9	H10	110.264
S8	C9	H11	110.264	S8	C9	H12	106.167
H10	C9	H11	110.546	H10	C9	H12	109.753
H11	C9	H12	109.753

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

using model chemistry: BLYP/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	-0.365
2	H	0.128
3	H	0.142
4	H	0.142
5	C	-0.401
6	H	0.148
7	H	0.148
8	S	0.145
9	C	-0.563
10	H	0.156
11	H	0.156
12	H	0.164

	x	y	z	Total
	-1.100	-1.590	0.000	1.933
CHELPG
AIM
ESP

<r²>	147.069
(<r²>)^1/2	12.127

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

using model chemistry: BLYP/6-31G

States and conformations

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