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	hartrees
Energy at 0K	-517.321877
Energy at 298.15K	-517.330180
Nuclear repulsion energy	168.870112

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3178	3045	4.68
2	A'	3152	3021	17.13
3	A'	3065	2937	21.16
4	A'	3057	2930	12.12
5	A'	3055	2928	52.05
6	A'	1481	1420	2.53
7	A'	1467	1406	0.66
8	A'	1457	1396	11.32
9	A'	1397	1339	3.48
10	A'	1334	1279	2.14
11	A'	1284	1231	31.69
12	A'	1098	1052	2.21
13	A'	1014	972	2.13
14	A'	958	918	6.67
15	A'	750	719	1.23
16	A'	695	666	1.13
17	A'	347	333	0.84
18	A'	195	187	0.69
19	A"	3158	3026	17.03
20	A"	3150	3019	16.59
21	A"	3109	2980	13.02
22	A"	1469	1408	8.94
23	A"	1443	1383	7.56
24	A"	1257	1205	0.18
25	A"	1038	995	0.11
26	A"	960	920	4.04
27	A"	790	757	3.95
28	A"	248	238	0.15
29	A"	168	161	0.43
30	A"	75	72	0.53

Atom	x (Å)	y (Å)	z (Å)
C1	1.711	-1.334	0.000
H2	1.854	-2.425	0.000
H3	2.212	-0.926	0.889
H4	2.212	-0.926	-0.889
C5	0.231	-0.995	0.000
H6	-0.265	-1.414	-0.890
H7	-0.265	-1.414	0.890
S8	0.000	0.813	0.000
C9	-1.809	0.886	0.000
H10	-2.228	0.411	-0.899
H11	-2.228	0.411	0.899
H12	-2.088	1.947	0.000

	C1	H2	H3	H4	C5	H6	H7	S8	C9	H10	H11	H12
C1		1.0996	1.0995	1.0995	1.5188	2.1690	2.1690	2.7453	4.1617	4.4008	4.4008	5.0199
H2	1.0996		1.7791	1.7791	2.1627	2.5111	2.5111	3.7304	4.9371	5.0503	5.0503	5.8864
H3	1.0995	1.7791		1.7788	2.1733	3.0893	2.5251	2.9511	4.4995	4.9699	4.6370	5.2477
H4	1.0995	1.7791	1.7788		2.1733	2.5251	3.0893	2.9511	4.4995	4.6370	4.9699	5.2477
C5	1.5188	2.1627	2.1733	2.1733		1.1015	1.1015	1.8227	2.7747	2.9713	2.9713	3.7462
H6	2.1690	2.5111	3.0893	2.5251	1.1015		1.7807	2.4121	2.9090	2.6793	3.2218	3.9254
H7	2.1690	2.5111	2.5251	3.0893	1.1015	1.7807		2.4121	2.9090	3.2218	2.6793	3.9254
S8	2.7453	3.7304	2.9511	2.9511	1.8227	2.4121	2.4121		1.8106	2.4357	2.4357	2.3762
C9	4.1617	4.9371	4.4995	4.4995	2.7747	2.9090	2.9090	1.8106		1.0996	1.0996	1.0976
H10	4.4008	5.0503	4.9699	4.6370	2.9713	2.6793	3.2218	2.4357	1.0996		1.7979	1.7858
H11	4.4008	5.0503	4.6370	4.9699	2.9713	3.2218	2.6793	2.4357	1.0996	1.7979		1.7858
H12	5.0199	5.8864	5.2477	5.2477	3.7462	3.9254	3.9254	2.3762	1.0976	1.7858	1.7858

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.739	C1	C5	H7	110.739
C1	C5	S8	110.161	H2	C1	H3	107.994
H2	C1	H4	107.994	H2	C1	C5	110.353
H3	C1	H4	107.974	H3	C1	C5	111.199
H4	C1	C5	111.199	C5	S8	C9	99.581
H6	C5	H7	107.857	H6	C5	S8	108.634
H7	C5	S8	108.634	S8	C9	H10	111.287
S8	C9	H11	111.287	S8	C9	H12	107.019
H10	C9	H11	109.673	H10	C9	H12	108.738
H11	C9	H12	108.738

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

using model chemistry: mPW1PW91/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	-0.080
2	H	0.050
3	H	0.059
4	H	0.059
5	C	-0.195
6	H	0.069
7	H	0.069
8	S	-0.077
9	C	-0.181
10	H	0.074
11	H	0.074
12	H	0.079

	x	y	z	Total
	-0.941	-1.236	0.000	1.554
CHELPG
AIM
ESP

<r²>	138.225
(<r²>)^1/2	11.757

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

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

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