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	hartrees
Energy at 0K	-516.560778
Energy at 298.15K	-516.569136
HF Energy	-515.848246
Nuclear repulsion energy	170.295706

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3188	3033	4.95
2	A'	3171	3017	15.59
3	A'	3082	2933	16.31
4	A'	3078	2929	14.23
5	A'	3075	2925	41.82
6	A'	1517	1443	2.35
7	A'	1499	1427	2.85
8	A'	1493	1421	8.24
9	A'	1415	1347	3.64
10	A'	1363	1297	1.83
11	A'	1298	1235	21.57
12	A'	1100	1047	2.29
13	A'	1015	966	1.19
14	A'	970	923	4.07
15	A'	763	726	0.70
16	A'	711	677	0.54
17	A'	351	334	0.71
18	A'	195	185	0.55
19	A"	3176	3022	12.50
20	A"	3169	3015	13.97
21	A"	3130	2978	9.14
22	A"	1507	1434	9.56
23	A"	1481	1410	7.07
24	A"	1271	1210	0.00
25	A"	1052	1001	0.24
26	A"	978	931	2.06
27	A"	794	756	2.51
28	A"	245	233	0.16
29	A"	176	167	0.28
30	A"	83	79	0.53

Atom	x (Å)	y (Å)	z (Å)
C1	1.615	-1.329	0.000
H2	1.701	-2.414	0.000
H3	2.112	-0.939	0.882
H4	2.112	-0.939	-0.882
C5	0.137	-0.914	0.000
H6	-0.341	-1.347	-0.891
H7	-0.341	-1.347	0.891
S8	0.000	0.716	0.000
C9	-1.616	0.974	0.000
H10	-2.120	0.554	-0.876
H11	-2.120	0.554	0.876
H12	-1.820	2.043	0.000

	C1	H2	H3	H4	C5	H6	H7	S8	C9	H10	H11	H12
C1		1.0886	1.0854	1.0854	1.5345	2.1494	2.1494	2.6053	3.9668	4.2729	4.2729	4.8131
H2	1.0886		1.7675	1.7675	2.1673	2.4708	2.4708	3.5623	4.7412	4.9170	4.9170	5.6803
H3	1.0854	1.7675		1.7647	2.1628	3.0545	2.4867	2.8239	4.2810	4.8192	4.4869	5.0126
H4	1.0854	1.7675	1.7647		2.1628	2.4867	3.0545	2.8239	4.2810	4.4869	4.8192	5.0126
C5	1.5345	2.1673	2.1628	2.1628		1.1006	1.1006	1.6353	2.5758	2.8311	2.8311	3.5459
H6	2.1494	2.4708	3.0545	2.4867	1.1006		1.7829	2.2731	2.7938	2.6033	3.1467	3.8047
H7	2.1494	2.4708	2.4867	3.0545	1.1006	1.7829		2.2731	2.7938	3.1467	2.6033	3.8047
S8	2.6053	3.5623	2.8239	2.8239	1.6353	2.2731	2.2731		1.6360	2.2994	2.2994	2.2526
C9	3.9668	4.7412	4.2810	4.2810	2.5758	2.7938	2.7938	1.6360		1.0946	1.0946	1.0888
H10	4.2729	4.9170	4.8192	4.4869	2.8311	2.6033	3.1467	2.2994	1.0946		1.7523	1.7538
H11	4.2729	4.9170	4.4869	4.8192	2.8311	3.1467	2.6033	2.2994	1.0946	1.7523		1.7538
H12	4.8131	5.6803	5.0126	5.0126	3.5459	3.8047	3.8047	2.2526	1.0888	1.7538	1.7538

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	108.175	C1	C5	H7	108.175
C1	C5	S8	110.510	H2	C1	H3	108.783
H2	C1	H4	108.783	H2	C1	C5	110.272
H3	C1	H4	108.770	H3	C1	C5	110.097
H4	C1	C5	110.097	C5	S8	C9	103.886
H6	C5	H7	108.178	H6	C5	S8	110.851
H7	C5	S8	110.851	S8	C9	H10	113.226
S8	C9	H11	113.226	S8	C9	H12	109.891
H10	C9	H11	106.340	H10	C9	H12	106.879
H11	C9	H12	106.879

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

using model chemistry: MP2/Def2TZVPP

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/Def2TZVPP

States and conformations

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