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	hartrees
Energy at 0K	-514.778535
Energy at 298.15K	-514.786938
HF Energy	-514.778535
Nuclear repulsion energy	168.640279

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3174	3009	4.60
2	A'	3167	3002	16.40
3	A'	3096	2934	16.85
4	A'	3091	2930	14.82
5	A'	3083	2922	25.22
6	A'	1575	1493	6.01
7	A'	1558	1477	6.32
8	A'	1551	1470	16.40
9	A'	1479	1402	13.57
10	A'	1435	1360	0.38
11	A'	1355	1284	15.56
12	A'	1126	1068	3.90
13	A'	1020	967	16.74
14	A'	998	946	0.01
15	A'	733	695	0.65
16	A'	694	657	0.55
17	A'	363	344	1.27
18	A'	205	194	0.78
19	A"	3175	3009	18.45
20	A"	3165	3000	14.12
21	A"	3142	2978	5.21
22	A"	1566	1484	13.31
23	A"	1544	1464	14.68
24	A"	1321	1252	0.27
25	A"	1099	1042	0.00
26	A"	1021	967	8.02
27	A"	834	790	7.36
28	A"	239	227	0.17
29	A"	177	168	0.42
30	A"	84	79	0.69

Atom	x (Å)	y (Å)	z (Å)
C1	1.615	-1.345	0.000
H2	1.691	-2.434	0.000
H3	2.118	-0.959	0.885
H4	2.118	-0.959	-0.885
C5	0.133	-0.914	0.000
H6	-0.346	-1.348	-0.894
H7	-0.346	-1.348	0.894
S8	0.000	0.716	0.000
C9	-1.611	0.990	0.000
H10	-2.124	0.575	-0.877
H11	-2.124	0.575	0.877
H12	-1.809	2.064	0.000

	C1	H2	H3	H4	C5	H6	H7	S8	C9	H10	H11	H12
C1		1.0917	1.0884	1.0884	1.5438	2.1557	2.1557	2.6184	3.9828	4.2939	4.2939	4.8321
H2	1.0917		1.7722	1.7722	2.1769	2.4760	2.4760	3.5750	4.7570	4.9374	4.9374	5.6995
H3	1.0884	1.7722		1.7699	2.1736	3.0639	2.4945	2.8414	4.2998	4.8426	4.5106	5.0343
H4	1.0884	1.7722	1.7699		2.1736	2.4945	3.0639	2.8414	4.2998	4.5106	4.8426	5.0343
C5	1.5438	2.1769	2.1736	2.1736		1.1033	1.1033	1.6349	2.5819	2.8425	2.8425	3.5552
H6	2.1557	2.4760	3.0639	2.4945	1.1033		1.7881	2.2753	2.8043	2.6186	3.1614	3.8182
H7	2.1557	2.4760	2.4945	3.0639	1.1033	1.7881		2.2753	2.8043	3.1614	2.6186	3.8182
S8	2.6184	3.5750	2.8414	2.8414	1.6349	2.2753	2.2753		1.6344	2.3021	2.3021	2.2564
C9	3.9828	4.7570	4.2998	4.2998	2.5819	2.8043	2.8043	1.6344		1.0974	1.0974	1.0921
H10	4.2939	4.9374	4.8426	4.5106	2.8425	2.6186	3.1614	2.3021	1.0974		1.7545	1.7564
H11	4.2939	4.9374	4.5106	4.8426	2.8425	3.1614	2.6186	2.3021	1.0974	1.7545		1.7564
H12	4.8321	5.6995	5.0343	5.0343	3.5552	3.8182	3.8182	2.2564	1.0921	1.7564	1.7564

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	107.893	C1	C5	H7	107.893
C1	C5	S8	110.888	H2	C1	H3	108.760
H2	C1	H4	108.760	H2	C1	C5	110.200
H3	C1	H4	108.805	H3	C1	C5	110.138
H4	C1	C5	110.138	C5	S8	C9	104.325
H6	C5	H7	108.257	H6	C5	S8	110.894
H7	C5	S8	110.894	S8	C9	H10	113.391
S8	C9	H11	113.391	S8	C9	H12	110.103
H10	C9	H11	106.148	H10	C9	H12	106.678
H11	C9	H12	106.678

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

using model chemistry: wB97X-D/3-21G*

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	-0.633
2	H	0.220
3	H	0.227
4	H	0.227
5	C	-0.588
6	H	0.231
7	H	0.231
8	S	0.175
9	C	-0.794
10	H	0.230
11	H	0.230
12	H	0.243

	x	y	z	Total
	-1.038	-1.383	0.000	1.729
CHELPG
AIM
ESP

	x	y	z
x	7.682	-1.091	0.000
y	-1.091	7.303	0.000
z	0.000	0.000	5.378

<r²>	138.478
(<r²>)^1/2	11.768

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

using model chemistry: wB97X-D/3-21G*

States and conformations

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