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	hartrees
Energy at 0K	-516.973808
Energy at 298.15K	-516.981972
Nuclear repulsion energy	168.265565

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3084	3052	5.29
2	A'	3060	3028	17.28
3	A'	2981	2951	19.64
4	A'	2972	2941	22.88
5	A'	2966	2936	33.07
6	A'	1454	1439	1.78
7	A'	1433	1418	0.32
8	A'	1428	1414	12.03
9	A'	1357	1343	2.03
10	A'	1299	1285	3.16
11	A'	1242	1229	33.88
12	A'	1060	1049	2.21
13	A'	977	967	1.85
14	A'	930	920	7.02
15	A'	719	712	0.89
16	A'	667	660	0.85
17	A'	334	331	0.82
18	A'	186	184	0.78
19	A"	3065	3034	17.08
20	A"	3054	3023	14.00
21	A"	3013	2982	11.12
22	A"	1442	1427	7.13
23	A"	1415	1400	5.76
24	A"	1220	1207	0.07
25	A"	1007	997	0.12
26	A"	934	924	3.54
27	A"	765	757	3.73
28	A"	235	232	0.19
29	A"	169	167	0.26
30	A"	73	72	0.63

Atom	x (Å)	y (Å)	z (Å)
C1	1.720	-1.337	0.000
H2	1.865	-2.429	0.000
H3	2.220	-0.926	0.891
H4	2.220	-0.926	-0.891
C5	0.229	-1.000	0.000
H6	-0.268	-1.418	-0.892
H7	-0.268	-1.418	0.892
S8	0.000	0.815	0.000
C9	-1.817	0.888	0.000
H10	-2.235	0.411	-0.901
H11	-2.235	0.411	0.901
H12	-2.095	1.951	0.000

	C1	H2	H3	H4	C5	H6	H7	S8	C9	H10	H11	H12
C1		1.1020	1.1017	1.1017	1.5284	2.1803	2.1803	2.7550	4.1780	4.4171	4.4171	5.0369
H2	1.1020		1.7836	1.7836	2.1726	2.5238	2.5238	3.7425	4.9557	5.0690	5.0690	5.9058
H3	1.1017	1.7836		1.7820	2.1827	3.1007	2.5364	2.9587	4.5143	4.9849	4.6517	5.2627
H4	1.1017	1.7836	1.7820		2.1827	2.5364	3.1007	2.9587	4.5143	4.6517	4.9849	5.2627
C5	1.5284	2.1726	2.1827	2.1827		1.1037	1.1037	1.8296	2.7836	2.9793	2.9793	3.7570
H6	2.1803	2.5238	3.1007	2.5364	1.1037		1.7849	2.4197	2.9174	2.6864	3.2300	3.9357
H7	2.1803	2.5238	2.5364	3.1007	1.1037	1.7849		2.4197	2.9174	3.2300	2.6864	3.9357
S8	2.7550	3.7425	2.9587	2.9587	1.8296	2.4197	2.4197		1.8180	2.4434	2.4434	2.3836
C9	4.1780	4.9557	4.5143	4.5143	2.7836	2.9174	2.9174	1.8180		1.1016	1.1016	1.0998
H10	4.4171	5.0690	4.9849	4.6517	2.9793	2.6864	3.2300	2.4434	1.1016		1.8016	1.7897
H11	4.4171	5.0690	4.6517	4.9849	2.9793	3.2300	2.6864	2.4434	1.1016	1.8016		1.7897
H12	5.0369	5.9058	5.2627	5.2627	3.7570	3.9357	3.9357	2.3836	1.0998	1.7897	1.7897

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.835	C1	C5	H7	110.835
C1	C5	S8	109.933	H2	C1	H3	108.075
H2	C1	H4	108.075	H2	C1	C5	110.324
H3	C1	H4	107.955	H3	C1	C5	111.146
H4	C1	C5	111.146	C5	S8	C9	99.481
H6	C5	H7	107.926	H6	C5	S8	108.620
H7	C5	S8	108.620	S8	C9	H10	111.248
S8	C9	H11	111.248	S8	C9	H12	106.964
H10	C9	H11	109.718	H10	C9	H12	108.783
H11	C9	H12	108.783

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	-0.414
2	H	0.131
3	H	0.146
4	H	0.146
5	C	-0.192
6	H	0.131
7	H	0.131
8	S	-0.121
9	C	-0.412
10	H	0.148
11	H	0.148
12	H	0.159

	x	y	z	Total
	-0.998	-1.329	0.000	1.662
CHELPG
AIM
ESP

	x	y	z
x	8.974	-1.308	0.000
y	-1.308	8.378	0.000
z	0.000	0.000	6.419

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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