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	hartrees
Energy at 0K	-516.433400
Energy at 298.15K	-516.441779
HF Energy	-515.784315
Nuclear repulsion energy	169.503230

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3245	3023	9.57
2	A'	3219	2998	24.94
3	A'	3137	2922	18.42
4	A'	3135	2921	9.78
5	A'	3133	2919	60.27
6	A'	1555	1449	2.18
7	A'	1544	1438	2.32
8	A'	1532	1427	10.61
9	A'	1475	1374	3.72
10	A'	1434	1336	3.33
11	A'	1370	1276	28.50
12	A'	1131	1053	3.44
13	A'	1040	968	0.71
14	A'	1008	939	4.59
15	A'	773	720	0.62
16	A'	720	670	0.43
17	A'	360	336	0.99
18	A'	208	194	0.51
19	A"	3226	3006	6.77
20	A"	3224	3003	34.25
21	A"	3186	2968	9.86
22	A"	1543	1438	8.22
23	A"	1505	1402	7.99
24	A"	1302	1213	0.05
25	A"	1090	1015	0.34
26	A"	1008	939	1.60
27	A"	817	761	2.30
28	A"	250	233	0.09
29	A"	162	151	0.35
30	A"	60	56	0.42

Atom	x (Å)	y (Å)	z (Å)
C1	1.540	-1.323	0.000
H2	1.587	-2.410	0.000
H3	2.048	-0.953	0.878
H4	2.048	-0.953	-0.878
C5	0.080	-0.859	0.000
H6	-0.417	-1.252	-0.895
H7	-0.417	-1.252	0.895
S8	0.000	0.666	0.000
C9	-1.493	0.999	0.000
H10	-1.991	0.596	-0.875
H11	-1.991	0.596	0.875
H12	-1.633	2.076	0.000

	C1	H2	H3	H4	C5	H6	H7	S8	C9	H10	H11	H12
C1		1.0876	1.0797	1.0797	1.5324	2.1538	2.1538	2.5156	3.8195	4.1134	4.1134	4.6503
H2	1.0876		1.7621	1.7621	2.1622	2.4818	2.4818	3.4608	4.5935	4.7544	4.7544	5.5220
H3	1.0797	1.7621		1.7564	2.1572	3.0514	2.4836	2.7542	4.1371	4.6676	4.3259	4.8474
H4	1.0797	1.7621	1.7564		2.1572	2.4836	3.0514	2.7542	4.1371	4.3259	4.6676	4.8474
C5	1.5324	2.1622	2.1572	2.1572		1.0963	1.0963	1.5273	2.4341	2.6783	2.6783	3.3988
H6	2.1538	2.4818	3.0514	2.4836	1.0963		1.7893	2.1569	2.6497	2.4274	3.0039	3.6544
H7	2.1538	2.4818	2.4836	3.0514	1.0963	1.7893		2.1569	2.6497	3.0039	2.4274	3.6544
S8	2.5156	3.4608	2.7542	2.7542	1.5273	2.1569	2.1569		1.5292	2.1758	2.1758	2.1578
C9	3.8195	4.5935	4.1371	4.1371	2.4341	2.6497	2.6497	1.5292		1.0843	1.0843	1.0867
H10	4.1134	4.7544	4.6676	4.3259	2.6783	2.4274	3.0039	2.1758	1.0843		1.7501	1.7559
H11	4.1134	4.7544	4.3259	4.6676	2.6783	3.0039	2.4274	2.1758	1.0843	1.7501		1.7559
H12	4.6503	5.5220	4.8474	4.8474	3.3988	3.6544	3.6544	2.1578	1.0867	1.7559	1.7559

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	108.912	C1	C5	H7	108.912
C1	C5	S8	110.604	H2	C1	H3	108.794
H2	C1	H4	108.794	H2	C1	C5	110.072
H3	C1	H4	108.854	H3	C1	C5	110.146
H4	C1	C5	110.146	C5	S8	C9	105.568
H6	C5	H7	109.390	H6	C5	S8	109.501
H7	C5	S8	109.501	S8	C9	H10	111.581
S8	C9	H11	111.581	S8	C9	H12	110.005
H10	C9	H11	107.604	H10	C9	H12	107.959
H11	C9	H12	107.959

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

using model chemistry: MP3=FULL/6-31+G**

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

using model chemistry: MP3=FULL/6-31+G**

States and conformations

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