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	hartrees
Energy at 0K	-516.385663
Energy at 298.15K	-516.394045
HF Energy	-515.784213
Nuclear repulsion energy	169.802609

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3240	3043	7.54
2	A'	3221	3025	19.90
3	A'	3126	2936	20.83
4	A'	3123	2933	13.88
5	A'	3119	2929	52.25
6	A'	1548	1454	2.88
7	A'	1532	1439	1.29
8	A'	1524	1431	12.46
9	A'	1461	1372	4.53
10	A'	1424	1337	3.18
11	A'	1357	1274	27.85
12	A'	1126	1058	3.52
13	A'	1037	974	0.88
14	A'	1004	943	4.99
15	A'	774	727	0.75
16	A'	722	678	0.46
17	A'	360	338	1.04
18	A'	207	194	0.55
19	A"	3229	3033	17.24
20	A"	3221	3025	14.66
21	A"	3179	2986	10.98
22	A"	1536	1443	9.14
23	A"	1495	1404	8.65
24	A"	1294	1215	0.04
25	A"	1085	1019	0.41
26	A"	1005	944	1.88
27	A"	815	766	2.65
28	A"	256	240	0.08
29	A"	165	155	0.37
30	A"	60	56	0.45

Atom	x (Å)	y (Å)	z (Å)
C1	1.709	-1.325	0.000
H2	1.840	-2.406	0.000
H3	2.204	-0.923	0.882
H4	2.204	-0.923	-0.882
C5	0.228	-0.979	0.000
H6	-0.255	-1.399	-0.883
H7	-0.255	-1.399	0.883
S8	0.000	0.818	0.000
C9	-1.804	0.857	0.000
H10	-2.209	0.377	-0.889
H11	-2.209	0.377	0.889
H12	-2.112	1.899	0.000

	C1	H2	H3	H4	C5	H6	H7	S8	C9	H10	H11	H12
C1		1.0888	1.0883	1.0883	1.5210	2.1548	2.1548	2.7405	4.1353	4.3628	4.3628	4.9992
H2	1.0888		1.7631	1.7631	2.1529	2.4865	2.4865	3.7115	4.8911	4.9924	4.9924	5.8437
H3	1.0883	1.7631		1.7645	2.1645	3.0641	2.5045	2.9436	4.4731	4.9291	4.5999	5.2313
H4	1.0883	1.7631	1.7645		2.1645	2.5045	3.0641	2.9436	4.4731	4.5999	4.9291	5.2313
C5	1.5210	2.1529	2.1645	2.1645		1.0907	1.0907	1.8109	2.7383	2.9266	2.9266	3.7091
H6	2.1548	2.4865	3.0641	2.5045	1.0907		1.7660	2.3999	2.8754	2.6401	3.1797	3.8867
H7	2.1548	2.4865	2.5045	3.0641	1.0907	1.7660		2.3999	2.8754	3.1797	2.6401	3.8867
S8	2.7405	3.7115	2.9436	2.9436	1.8109	2.3999	2.3999		1.8048	2.4215	2.4215	2.3727
C9	4.1353	4.8911	4.4731	4.4731	2.7383	2.8754	2.8754	1.8048		1.0882	1.0882	1.0871
H10	4.3628	4.9924	4.9291	4.5999	2.9266	2.6401	3.1797	2.4215	1.0882		1.7780	1.7658
H11	4.3628	4.9924	4.5999	4.9291	2.9266	3.1797	2.6401	2.4215	1.0882	1.7780		1.7658
H12	4.9992	5.8437	5.2313	5.2313	3.7091	3.8867	3.8867	2.3727	1.0871	1.7658	1.7658

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.096	C1	C5	H7	110.096
C1	C5	S8	110.372	H2	C1	H3	108.159
H2	C1	H4	108.159	H2	C1	C5	110.059
H3	C1	H4	108.324	H3	C1	C5	111.021
H4	C1	C5	111.021	C5	S8	C9	98.460
H6	C5	H7	108.103	H6	C5	S8	109.064
H7	C5	S8	109.064	S8	C9	H10	111.232
S8	C9	H11	111.232	S8	C9	H12	107.664
H10	C9	H11	109.555	H10	C9	H12	108.532
H11	C9	H12	108.532

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

using model chemistry: MP2=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: MP2=FULL/6-31+G**

States and conformations

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