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	hartrees
Energy at 0K	-517.236645
Energy at 298.15K	-517.244951
Nuclear repulsion energy	168.698426

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3166	3029	7.19
2	A'	3141	3005	22.60
3	A'	3065	2932	20.36
4	A'	3060	2927	23.43
5	A'	3057	2925	41.90
6	A'	1529	1463	2.61
7	A'	1514	1448	0.10
8	A'	1507	1441	15.64
9	A'	1435	1373	4.53
10	A'	1389	1329	2.73
11	A'	1320	1263	31.55
12	A'	1106	1058	3.71
13	A'	1013	969	1.38
14	A'	983	941	9.66
15	A'	745	713	0.99
16	A'	692	662	0.85
17	A'	346	331	1.13
18	A'	195	186	0.72
19	A"	3149	3013	21.56
20	A"	3142	3006	19.73
21	A"	3104	2970	12.39
22	A"	1519	1453	9.00
23	A"	1494	1429	9.27
24	A"	1280	1225	0.08
25	A"	1065	1019	0.33
26	A"	989	946	4.96
27	A"	801	766	4.83
28	A"	250	239	0.17
29	A"	171	164	0.36
30	A"	76	73	0.64

Atom	x (Å)	y (Å)	z (Å)
C1	1.716	-1.337	0.000
H2	1.855	-2.424	0.000
H3	2.214	-0.931	0.887
H4	2.214	-0.931	-0.887
C5	0.229	-0.999	0.000
H6	-0.259	-1.421	-0.887
H7	-0.259	-1.421	0.887
S8	0.000	0.811	0.000
C9	-1.813	0.894	0.000
H10	-2.235	0.424	-0.894
H11	-2.235	0.424	0.894
H12	-2.088	1.953	0.000

	C1	H2	H3	H4	C5	H6	H7	S8	C9	H10	H11	H12
C1		1.0957	1.0951	1.0951	1.5244	2.1663	2.1663	2.7496	4.1750	4.4173	4.4173	5.0291
H2	1.0957		1.7730	1.7730	2.1620	2.5024	2.5024	3.7295	4.9462	5.0640	5.0640	5.8910
H3	1.0951	1.7730		1.7732	2.1748	3.0823	2.5211	2.9539	4.5095	4.9806	4.6513	5.2546
H4	1.0951	1.7730	1.7732		2.1748	2.5211	3.0823	2.9539	4.5095	4.6513	4.9806	5.2546
C5	1.5244	2.1620	2.1748	2.1748		1.0967	1.0967	1.8247	2.7847	2.9832	2.9832	3.7525
H6	2.1663	2.5024	3.0823	2.5211	1.0967		1.7734	2.4158	2.9258	2.7037	3.2376	3.9385
H7	2.1663	2.5024	2.5211	3.0823	1.0967	1.7734		2.4158	2.9258	3.2376	2.7037	3.9385
S8	2.7496	3.7295	2.9539	2.9539	1.8247	2.4158	2.4158		1.8147	2.4384	2.4384	2.3795
C9	4.1750	4.9462	4.5095	4.5095	2.7847	2.9258	2.9258	1.8147		1.0950	1.0950	1.0935
H10	4.4173	5.0640	4.9806	4.6513	2.9832	2.7037	3.2376	2.4384	1.0950		1.7886	1.7768
H11	4.4173	5.0640	4.6513	4.9806	2.9832	3.2376	2.7037	2.4384	1.0950	1.7886		1.7768
H12	5.0291	5.8910	5.2546	5.2546	3.7525	3.9385	3.9385	2.3795	1.0935	1.7768	1.7768

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.413	C1	C5	H7	110.413
C1	C5	S8	110.048	H2	C1	H3	108.048
H2	C1	H4	108.048	H2	C1	C5	110.134
H3	C1	H4	108.110	H3	C1	C5	111.191
H4	C1	C5	111.191	C5	S8	C9	99.841
H6	C5	H7	107.901	H6	C5	S8	109.009
H7	C5	S8	109.009	S8	C9	H10	111.451
S8	C9	H11	111.451	S8	C9	H12	107.194
H10	C9	H11	109.516	H10	C9	H12	108.560
H11	C9	H12	108.560

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

using model chemistry: B3PW91/6-31G*

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	ESP
1	C	-0.522	-0.261
2	H	0.177	0.070
3	H	0.188	0.102
4	H	0.188	0.102
5	C	-0.453	-0.061
6	H	0.190	0.102
7	H	0.190	0.102
8	S	0.102	-0.220
9	C	-0.660	-0.407
10	H	0.197	0.139
11	H	0.197	0.139
12	H	0.207	0.195

	x	y	z	Total
	-1.065	-1.380	0.000	1.743
CHELPG
AIM
ESP	-1.078	-1.351	0.000	1.729

<r²>	138.603
(<r²>)^1/2	11.773

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

using model chemistry: B3PW91/6-31G*

States and conformations

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