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	hartrees
Energy at 0K	-517.328192
Energy at 298.15K	-517.336567
HF Energy	-517.328192
Nuclear repulsion energy	169.109832

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3156	3019	8.31
2	A'	3134	2998	25.51
3	A'	3062	2929	23.58
4	A'	3057	2924	12.65
5	A'	3055	2922	55.77
6	A'	1513	1447	3.35
7	A'	1501	1436	0.38
8	A'	1492	1427	12.38
9	A'	1427	1365	5.31
10	A'	1375	1315	2.52
11	A'	1322	1264	28.71
12	A'	1104	1056	3.41
13	A'	1014	970	2.16
14	A'	980	937	7.38
15	A'	744	712	1.20
16	A'	696	666	1.10
17	A'	355	340	1.07
18	A'	203	194	0.67
19	A"	3143	3006	0.00
20	A"	3140	3003	49.42
21	A"	3107	2972	9.71
22	A"	1495	1430	10.42
23	A"	1472	1408	9.74
24	A"	1280	1224	0.33
25	A"	1067	1020	1.29
26	A"	989	946	6.55
27	A"	808	773	5.81
28	A"	238	228	0.10
29	A"	173	166	0.34
30	A"	87	83	0.65

Atom	x (Å)	y (Å)	z (Å)
C1	1.612	-1.347	0.000
H2	1.689	-2.435	0.000
H3	2.116	-0.962	0.884
H4	2.116	-0.962	-0.884
C5	0.136	-0.916	0.000
H6	-0.346	-1.347	-0.894
H7	-0.346	-1.347	0.894
S8	0.000	0.714	0.000
C9	-1.611	0.995	0.000
H10	-2.122	0.582	-0.878
H11	-2.122	0.582	0.878
H12	-1.801	2.069	0.000

	C1	H2	H3	H4	C5	H6	H7	S8	C9	H10	H11	H12
C1		1.0909	1.0874	1.0874	1.5374	2.1518	2.1518	2.6161	3.9842	4.2934	4.2934	4.8285
H2	1.0909		1.7697	1.7697	2.1717	2.4738	2.4738	3.5729	4.7597	4.9390	4.9390	5.6975
H3	1.0874	1.7697		1.7673	2.1686	3.0602	2.4913	2.8400	4.3015	4.8421	4.5103	5.0307
H4	1.0874	1.7697	1.7673		2.1686	2.4913	3.0602	2.8400	4.3015	4.5103	4.8421	5.0307
C5	1.5374	2.1717	2.1686	2.1686		1.1025	1.1025	1.6361	2.5899	2.8487	2.8487	3.5588
H6	2.1518	2.4738	3.0602	2.4913	1.1025		1.7871	2.2729	2.8083	2.6225	3.1648	3.8192
H7	2.1518	2.4738	2.4913	3.0602	1.1025	1.7871		2.2729	2.8083	3.1648	2.6225	3.8192
S8	2.6161	3.5729	2.8400	2.8400	1.6361	2.2729	2.2729		1.6358	2.3003	2.3003	2.2538
C9	3.9842	4.7597	4.3015	4.3015	2.5899	2.8083	2.8083	1.6358		1.0964	1.0964	1.0906
H10	4.2934	4.9390	4.8421	4.5103	2.8487	2.6225	3.1648	2.3003	1.0964		1.7561	1.7565
H11	4.2934	4.9390	4.5103	4.8421	2.8487	3.1648	2.6225	2.3003	1.0964	1.7561		1.7565
H12	4.8285	5.6975	5.0307	5.0307	3.5588	3.8192	3.8192	2.2538	1.0906	1.7565	1.7565

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	108.061	C1	C5	H7	108.061
C1	C5	S8	111.005	H2	C1	H3	108.671
H2	C1	H4	108.671	H2	C1	C5	110.280
H3	C1	H4	108.703	H3	C1	C5	110.235
H4	C1	C5	110.235	C5	S8	C9	104.659
H6	C5	H7	108.275	H6	C5	S8	110.666
H7	C5	S8	110.666	S8	C9	H10	113.203
S8	C9	H11	113.203	S8	C9	H12	109.900
H10	C9	H11	106.412	H10	C9	H12	106.862
H11	C9	H12	106.862

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

using model chemistry: wB97X-D/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	-0.338
2	H	0.125
3	H	0.135
4	H	0.135
5	C	-0.394
6	H	0.150
7	H	0.150
8	S	0.071
9	C	-0.485
10	H	0.147
11	H	0.147
12	H	0.157

	x	y	z	Total
	-1.055	-1.392	0.000	1.746
CHELPG
AIM
ESP

	x	y	z
x	8.939	-1.134	0.000
y	-1.134	8.435	0.000
z	0.000	0.000	6.007

<r²>	138.330
(<r²>)^1/2	11.761

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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