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	hartrees
Energy at 0K	-517.359024
Energy at 298.15K	-517.367231
Nuclear repulsion energy	167.783532

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3137	3044	7.88
2	A'	3105	3014	23.63
3	A'	3036	2946	23.75
4	A'	3035	2945	22.73
5	A'	3030	2940	46.72
6	A'	1476	1432	2.37
7	A'	1460	1417	1.47
8	A'	1446	1403	8.88
9	A'	1392	1351	3.57
10	A'	1323	1284	1.94
11	A'	1278	1240	29.38
12	A'	1082	1050	1.68
13	A'	994	965	2.77
14	A'	950	922	4.33
15	A'	718	696	1.27
16	A'	666	646	1.26
17	A'	343	333	0.94
18	A'	192	186	0.63
19	A"	3114	3022	15.36
20	A"	3110	3018	27.21
21	A"	3079	2987	7.92
22	A"	1465	1421	8.71
23	A"	1434	1392	6.35
24	A"	1252	1215	0.01
25	A"	1033	1002	0.11
26	A"	948	920	2.24
27	A"	782	759	2.88
28	A"	235	228	0.10
29	A"	156	151	0.28
30	A"	66	64	0.53

Atom	x (Å)	y (Å)	z (Å)
C1	1.723	-1.347	0.000
H2	1.859	-2.437	0.000
H3	2.225	-0.942	0.890
H4	2.225	-0.942	-0.890
C5	0.236	-1.004	0.000
H6	-0.257	-1.420	-0.890
H7	-0.257	-1.420	0.890
S8	0.000	0.821	0.000
C9	-1.827	0.891	0.000
H10	-2.240	0.414	-0.898
H11	-2.240	0.414	0.898
H12	-2.109	1.951	0.000

	C1	H2	H3	H4	C5	H6	H7	S8	C9	H10	H11	H12
C1		1.0991	1.0986	1.0986	1.5259	2.1726	2.1726	2.7696	4.1965	4.4291	4.4291	5.0560
H2	1.0991		1.7782	1.7782	2.1654	2.5117	2.5117	3.7520	4.9666	5.0741	5.0741	5.9168
H3	1.0986	1.7782		1.7791	2.1791	3.0912	2.5277	2.9746	4.5346	4.9970	4.6662	5.2859
H4	1.0986	1.7782	1.7791		2.1791	2.5277	3.0912	2.9746	4.5346	4.6662	4.9970	5.2859
C5	1.5259	2.1654	2.1791	2.1791		1.0993	1.0993	1.8408	2.8015	2.9920	2.9920	3.7729
H6	2.1726	2.5117	3.0912	2.5277	1.0993		1.7799	2.4252	2.9319	2.7009	3.2393	3.9476
H7	2.1726	2.5117	2.5277	3.0912	1.0993	1.7799		2.4252	2.9319	3.2393	2.7009	3.9476
S8	2.7696	3.7520	2.9746	2.9746	1.8408	2.4252	2.4252		1.8280	2.4479	2.4479	2.3927
C9	4.1965	4.9666	4.5346	4.5346	2.8015	2.9319	2.9319	1.8280		1.0981	1.0981	1.0967
H10	4.4291	5.0741	4.9970	4.6662	2.9920	2.7009	3.2393	2.4479	1.0981		1.7966	1.7850
H11	4.4291	5.0741	4.6662	4.9970	2.9920	3.2393	2.7009	2.4479	1.0981	1.7966		1.7850
H12	5.0560	5.9168	5.2859	5.2859	3.7729	3.9476	3.9476	2.3927	1.0967	1.7850	1.7850

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.655	C1	C5	H7	110.655
C1	C5	S8	110.349	H2	C1	H3	108.025
H2	C1	H4	108.025	H2	C1	C5	110.098
H3	C1	H4	108.138	H3	C1	C5	111.217
H4	C1	C5	111.217	C5	S8	C9	99.565
H6	C5	H7	108.102	H6	C5	S8	108.502
H7	C5	S8	108.502	S8	C9	H10	111.091
S8	C9	H11	111.091	S8	C9	H12	107.129
H10	C9	H11	109.774	H10	C9	H12	108.834
H11	C9	H12	108.834

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

using model chemistry: B3LYP/aug-cc-pVDZ

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: B3LYP/aug-cc-pVDZ

States and conformations

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