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	hartrees
Energy at 0K	-516.977608
Energy at 298.15K	-516.985756
Nuclear repulsion energy	167.570652

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3083	3065	5.17
2	A'	3057	3040	16.72
3	A'	2974	2957	22.14
4	A'	2961	2944	21.11
5	A'	2957	2940	46.29
6	A'	1426	1418	2.07
7	A'	1409	1401	0.39
8	A'	1400	1392	11.44
9	A'	1341	1334	2.74
10	A'	1277	1270	2.43
11	A'	1227	1220	35.26
12	A'	1058	1052	1.96
13	A'	977	972	2.66
14	A'	920	915	6.31
15	A'	713	709	1.24
16	A'	661	657	1.11
17	A'	335	333	0.85
18	A'	187	186	0.65
19	A"	3062	3044	19.23
20	A"	3048	3031	15.92
21	A"	3006	2989	16.37
22	A"	1413	1404	8.38
23	A"	1386	1378	6.62
24	A"	1208	1201	0.18
25	A"	996	990	0.14
26	A"	922	917	4.25
27	A"	763	759	3.97
28	A"	240	239	0.16
29	A"	165	164	0.35
30	A"	69	69	0.46

Atom	x (Å)	y (Å)	z (Å)
C1	1.723	-1.341	0.000
H2	1.870	-2.441	0.000
H3	2.229	-0.929	0.897
H4	2.229	-0.929	-0.897
C5	0.234	-1.003	0.000
H6	-0.267	-1.423	-0.898
H7	-0.267	-1.423	0.898
S8	0.000	0.822	0.000
C9	-1.824	0.884	0.000
H10	-2.243	0.402	-0.907
H11	-2.243	0.402	0.907
H12	-2.109	1.954	0.000

	C1	H2	H3	H4	C5	H6	H7	S8	C9	H10	H11	H12
C1		1.1089	1.1088	1.1088	1.5270	2.1856	2.1856	2.7656	4.1877	4.4269	4.4269	5.0542
H2	1.1089		1.7937	1.7937	2.1773	2.5318	2.5318	3.7600	4.9696	5.0814	5.0814	5.9279
H3	1.1088	1.7937		1.7931	2.1882	3.1141	2.5449	2.9729	4.5299	5.0028	4.6665	5.2854
H4	1.1088	1.7937	1.7931		2.1882	2.5449	3.1141	2.9729	4.5299	4.6665	5.0028	5.2854
C5	1.5270	2.1773	2.1882	2.1882		1.1113	1.1113	1.8395	2.7926	2.9893	2.9893	3.7727
H6	2.1856	2.5318	3.1141	2.5449	1.1113		1.7964	2.4322	2.9243	2.6898	3.2393	3.9495
H7	2.1856	2.5318	2.5449	3.1141	1.1113	1.7964		2.4322	2.9243	3.2393	2.6898	3.9495
S8	2.7656	3.7600	2.9729	2.9729	1.8395	2.4322	2.4322		1.8251	2.4558	2.4558	2.3937
C9	4.1877	4.9696	4.5299	4.5299	2.7926	2.9243	2.9243	1.8251		1.1092	1.1092	1.1068
H10	4.4269	5.0814	5.0028	4.6665	2.9893	2.6898	3.2393	2.4558	1.1092		1.8136	1.8020
H11	4.4269	5.0814	4.6665	5.0028	2.9893	3.2393	2.6898	2.4558	1.1092	1.8136		1.8020
H12	5.0542	5.9279	5.2854	5.2854	3.7727	3.9495	3.9495	2.3937	1.1068	1.8020	1.8020

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.896	C1	C5	H7	110.896
C1	C5	S8	110.127	H2	C1	H3	107.960
H2	C1	H4	107.960	H2	C1	C5	110.381
H3	C1	H4	107.913	H3	C1	C5	111.246
H4	C1	C5	111.246	C5	S8	C9	99.286
H6	C5	H7	107.851	H6	C5	S8	108.493
H7	C5	S8	108.493	S8	C9	H10	111.280
S8	C9	H11	111.280	S8	C9	H12	106.892
H10	C9	H11	109.669	H10	C9	H12	108.811
H11	C9	H12	108.811

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

using model chemistry: PBEPBE/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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Number	Element	Mulliken
1	C	-0.056
2	H	0.039
3	H	0.049
4	H	0.049
5	C	-0.166
6	H	0.057
7	H	0.057
8	S	-0.069
9	C	-0.157
10	H	0.065
11	H	0.065
12	H	0.067

	x	y	z	Total
	-0.881	-1.176	0.000	1.470
CHELPG
AIM
ESP

	x	y	z
x	9.226	-1.419	0.000
y	-1.419	8.412	0.000
z	0.000	0.000	5.974

<r²>	140.048
(<r²>)^1/2	11.834

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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