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	hartrees
Energy at 0K	-517.257731
Energy at 298.15K	-517.266001
Nuclear repulsion energy	168.456375

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3158	3047	5.04
2	A'	3132	3022	17.84
3	A'	3047	2940	21.86
4	A'	3039	2933	11.99
5	A'	3037	2931	53.95
6	A'	1474	1422	2.45
7	A'	1459	1408	0.67
8	A'	1449	1398	11.20
9	A'	1389	1341	3.15
10	A'	1326	1280	2.27
11	A'	1276	1231	32.74
12	A'	1089	1051	2.13
13	A'	1006	971	2.34
14	A'	952	919	6.66
15	A'	739	713	1.21
16	A'	685	661	1.15
17	A'	344	332	0.85
18	A'	194	187	0.68
19	A"	3138	3028	17.80
20	A"	3131	3021	17.65
21	A"	3090	2982	13.53
22	A"	1461	1410	8.73
23	A"	1435	1385	7.35
24	A"	1250	1206	0.18
25	A"	1032	996	0.10
26	A"	954	920	4.06
27	A"	786	759	3.97
28	A"	246	237	0.15
29	A"	167	161	0.42
30	A"	73	70	0.53

Atom	x (Å)	y (Å)	z (Å)
C1	1.715	-1.339	0.000
H2	1.857	-2.431	0.000
H3	2.218	-0.931	0.891
H4	2.218	-0.931	-0.891
C5	0.232	-0.999	0.000
H6	-0.265	-1.418	-0.891
H7	-0.265	-1.418	0.891
S8	0.000	0.814	0.000
C9	-1.814	0.891	0.000
H10	-2.235	0.416	-0.900
H11	-2.235	0.416	0.900
H12	-2.089	1.955	0.000

	C1	H2	H3	H4	C5	H6	H7	S8	C9	H10	H11	H12
C1		1.1014	1.1012	1.1012	1.5213	2.1724	2.1724	2.7525	4.1740	4.4147	4.4147	5.0318
H2	1.1014		1.7814	1.7814	2.1659	2.5144	2.5144	3.7389	4.9506	5.0655	5.0655	5.8998
H3	1.1012	1.7814		1.7813	2.1775	3.0944	2.5297	2.9593	4.5129	4.9848	4.6519	5.2604
H4	1.1012	1.7814	1.7813		2.1775	2.5297	3.0944	2.9593	4.5129	4.6519	4.9848	5.2604
C5	1.5213	2.1659	2.1775	2.1775		1.1031	1.1031	1.8279	2.7850	2.9830	2.9830	3.7567
H6	2.1724	2.5144	3.0944	2.5297	1.1031		1.7830	2.4180	2.9196	2.6918	3.2336	3.9369
H7	2.1724	2.5144	2.5297	3.0944	1.1031	1.7830		2.4180	2.9196	3.2336	2.6918	3.9369
S8	2.7525	3.7389	2.9593	2.9593	1.8279	2.4180	2.4180		1.8155	2.4419	2.4419	2.3803
C9	4.1740	4.9506	4.5129	4.5129	2.7850	2.9196	2.9196	1.8155		1.1012	1.1012	1.0992
H10	4.4147	5.0655	4.9848	4.6519	2.9830	2.6918	3.2336	2.4419	1.1012		1.8007	1.7885
H11	4.4147	5.0655	4.6519	4.9848	2.9830	3.2336	2.6918	2.4419	1.1012	1.8007		1.7885
H12	5.0318	5.8998	5.2604	5.2604	3.7567	3.9369	3.9369	2.3803	1.0992	1.7885	1.7885

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.728	C1	C5	H7	110.728
C1	C5	S8	110.200	H2	C1	H3	107.957
H2	C1	H4	107.957	H2	C1	C5	110.322
H3	C1	H4	107.963	H3	C1	C5	111.253
H4	C1	C5	111.253	C5	S8	C9	99.706
H6	C5	H7	107.835	H6	C5	S8	108.637
H7	C5	S8	108.637	S8	C9	H10	111.325
S8	C9	H11	111.325	S8	C9	H12	106.924
H10	C9	H11	109.688	H10	C9	H12	108.738
H11	C9	H12	108.738

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

using model chemistry: B3PW91/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	-0.082
2	H	0.050
3	H	0.059
4	H	0.059
5	C	-0.190
6	H	0.069
7	H	0.069
8	S	-0.078
9	C	-0.182
10	H	0.074
11	H	0.074
12	H	0.079

	x	y	z	Total
	-0.935	-1.234	0.000	1.548
CHELPG
AIM
ESP

<r²>	138.863
(<r²>)^1/2	11.784

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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