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	hartrees
Energy at 0K	-515.825777
Energy at 298.15K	-515.834357
Nuclear repulsion energy	169.298264

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3272	2972	14.93
2	A'	3231	2935	45.93
3	A'	3185	2893	32.39
4	A'	3179	2888	40.07
5	A'	3168	2878	37.57
6	A'	1620	1472	1.69
7	A'	1612	1465	0.92
8	A'	1602	1456	9.77
9	A'	1537	1396	1.78
10	A'	1489	1353	6.47
11	A'	1428	1298	40.40
12	A'	1179	1071	3.79
13	A'	1059	962	0.35
14	A'	1054	957	6.51
15	A'	788	716	2.56
16	A'	734	666	2.14
17	A'	372	338	1.17
18	A'	213	194	0.62
19	A"	3257	2959	17.84
20	A"	3246	2949	66.55
21	A"	3221	2926	1.74
22	A"	1610	1463	7.55
23	A"	1589	1444	7.47
24	A"	1375	1250	0.13
25	A"	1143	1038	1.39
26	A"	1059	962	4.02
27	A"	851	773	3.89
28	A"	259	235	0.15
29	A"	185	168	0.36
30	A"	84	77	0.72

Atom	x (Å)	y (Å)	z (Å)
C1	1.710	-1.349	0.000
H2	1.835	-2.427	0.000
H3	2.207	-0.952	0.879
H4	2.207	-0.952	-0.879
C5	0.227	-0.996	0.000
H6	-0.258	-1.407	-0.878
H7	-0.258	-1.407	0.878
S8	0.000	0.808	0.000
C9	-1.807	0.908	0.000
H10	-2.222	0.443	-0.886
H11	-2.222	0.443	0.886
H12	-2.069	1.958	0.000

	C1	H2	H3	H4	C5	H6	H7	S8	C9	H10	H11	H12
C1		1.0858	1.0850	1.0850	1.5245	2.1557	2.1557	2.7523	4.1785	4.4109	4.4109	5.0216
H2	1.0858		1.7575	1.7575	2.1525	2.4879	2.4879	3.7192	4.9379	5.0478	5.0478	5.8711
H3	1.0850	1.7575		1.7582	2.1669	3.0612	2.5064	2.9563	4.5101	4.9675	4.6432	5.2464
H4	1.0850	1.7575	1.7582		2.1669	2.5064	3.0612	2.9563	4.5101	4.6432	4.9675	5.2464
C5	1.5245	2.1525	2.1669	2.1669		1.0843	1.0843	1.8182	2.7857	2.9755	2.9755	3.7413
H6	2.1557	2.4879	3.0612	2.5064	1.0843		1.7570	2.3970	2.9208	2.6987	3.2246	3.9215
H7	2.1557	2.4879	2.5064	3.0612	1.0843	1.7570		2.3970	2.9208	3.2246	2.6987	3.9215
S8	2.7523	3.7192	2.9563	2.9563	1.8182	2.3970	2.3970		1.8097	2.4196	2.4196	2.3673
C9	4.1785	4.9379	4.5101	4.5101	2.7857	2.9208	2.9208	1.8097		1.0831	1.0831	1.0824
H10	4.4109	5.0478	4.9675	4.6432	2.9755	2.6987	3.2246	2.4196	1.0831		1.7728	1.7612
H11	4.4109	5.0478	4.6432	4.9675	2.9755	3.2246	2.6987	2.4196	1.0831	1.7728		1.7612
H12	5.0216	5.8711	5.2464	5.2464	3.7413	3.9215	3.9215	2.3673	1.0824	1.7612	1.7612

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.304	C1	C5	H7	110.304
C1	C5	S8	110.544	H2	C1	H3	108.112
H2	C1	H4	108.112	H2	C1	C5	109.961
H3	C1	H4	108.237	H3	C1	C5	111.155
H4	C1	C5	111.155	C5	S8	C9	100.328
H6	C5	H7	108.225	H6	C5	S8	108.702
H7	C5	S8	108.702	S8	C9	H10	111.022
S8	C9	H11	111.022	S8	C9	H12	107.192
H10	C9	H11	109.842	H10	C9	H12	108.839
H11	C9	H12	108.839

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

using model chemistry: HF/6-311G**

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	-0.250
2	H	0.097
3	H	0.106
4	H	0.106
5	C	-0.321
6	H	0.120
7	H	0.120
8	S	0.045
9	C	-0.390
10	H	0.119
11	H	0.119
12	H	0.127

	x	y	z	Total
	-1.131	-1.465	0.000	1.851
CHELPG
AIM
ESP

	x	y	z
x	8.554	-1.114	0.000
y	-1.114	8.152	0.000
z	0.000	0.000	5.773

<r²>	138.868
(<r²>)^1/2	11.784

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

using model chemistry: HF/6-311G**

States and conformations

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