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	hartrees
Energy at 0K	-516.539639
Energy at 298.15K	-516.548078
HF Energy	-515.813260
Nuclear repulsion energy	169.730154

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3192	3023	7.14
2	A'	3175	3007	19.88
3	A'	3087	2924	18.14
4	A'	3084	2921	12.27
5	A'	3081	2918	52.92
6	A'	1544	1462	3.82
7	A'	1528	1448	0.27
8	A'	1522	1441	14.36
9	A'	1452	1375	7.59
10	A'	1423	1348	1.89
11	A'	1353	1282	25.35
12	A'	1122	1062	4.38
13	A'	1034	979	0.66
14	A'	1004	951	8.98
15	A'	770	729	0.91
16	A'	720	682	0.51
17	A'	360	341	1.06
18	A'	206	196	0.59
19	A"	3184	3015	17.73
20	A"	3176	3008	17.86
21	A"	3138	2972	12.77
22	A"	1534	1452	11.69
23	A"	1507	1427	10.52
24	A"	1301	1232	0.39
25	A"	1095	1037	2.54
26	A"	1015	961	7.05
27	A"	815	772	6.08
28	A"	266	252	0.10
29	A"	174	165	0.40
30	A"	75	71	0.61

Atom	x (Å)	y (Å)	z (Å)
C1	1.710	-1.319	0.000
H2	1.853	-2.402	0.000
H3	2.205	-0.913	0.884
H4	2.205	-0.913	-0.884
C5	0.225	-0.983	0.000
H6	-0.258	-1.405	-0.886
H7	-0.258	-1.405	0.886
S8	0.000	0.813	0.000
C9	-1.804	0.860	0.000
H10	-2.213	0.383	-0.892
H11	-2.213	0.383	0.892
H12	-2.106	1.908	0.000

	C1	H2	H3	H4	C5	H6	H7	S8	C9	H10	H11	H12
C1		1.0924	1.0917	1.0917	1.5230	2.1599	2.1599	2.7336	4.1351	4.3683	4.3683	4.9976
H2	1.0924		1.7676	1.7676	2.1600	2.4968	2.4968	3.7112	4.9005	5.0081	5.0081	5.8521
H3	1.0917	1.7676		1.7686	2.1695	3.0725	2.5112	2.9364	4.4715	4.9344	4.6037	5.2268
H4	1.0917	1.7676	1.7686		2.1695	2.5112	3.0725	2.9364	4.4715	4.6037	4.9344	5.2268
C5	1.5230	2.1600	2.1695	2.1695		1.0939	1.0939	1.8099	2.7407	2.9329	2.9329	3.7130
H6	2.1599	2.4968	3.0725	2.5112	1.0939		1.7722	2.4026	2.8821	2.6492	3.1904	3.8955
H7	2.1599	2.4968	2.5112	3.0725	1.0939	1.7722		2.4026	2.8821	3.1904	2.6492	3.8955
S8	2.7336	3.7112	2.9364	2.9364	1.8099	2.4026	2.4026		1.8045	2.4244	2.4244	2.3733
C9	4.1351	4.9005	4.4715	4.4715	2.7407	2.8821	2.8821	1.8045		1.0911	1.0911	1.0902
H10	4.3683	5.0081	4.9344	4.6037	2.9329	2.6492	3.1904	2.4244	1.0911		1.7834	1.7700
H11	4.3683	5.0081	4.6037	4.9344	2.9329	3.1904	2.6492	2.4244	1.0911	1.7834		1.7700
H12	4.9976	5.8521	5.2268	5.2268	3.7130	3.8955	3.8955	2.3733	1.0902	1.7700	1.7700

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.177	C1	C5	H7	110.177
C1	C5	S8	109.911	H2	C1	H3	108.062
H2	C1	H4	108.062	H2	C1	C5	110.273
H3	C1	H4	108.196	H3	C1	C5	111.068
H4	C1	C5	111.068	C5	S8	C9	98.626
H6	C5	H7	108.202	H6	C5	S8	109.170
H7	C5	S8	109.170	S8	C9	H10	111.307
S8	C9	H11	111.307	S8	C9	H12	107.569
H10	C9	H11	109.621	H10	C9	H12	108.467
H11	C9	H12	108.467

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

using model chemistry: MP2=FULL/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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All results from a given calculation for CH3SCH2CH3 (Ethane, (methylthio)-)

using model chemistry: MP2=FULL/6-311G*

States and conformations

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