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	hartrees
Energy at 0K	-516.957228
Energy at 298.15K	-516.965431
Nuclear repulsion energy	167.758792

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3090	3040	6.84
2	A'	3067	3016	20.61
3	A'	2992	2943	21.06
4	A'	2983	2934	28.65
5	A'	2976	2926	36.03
6	A'	1487	1463	2.49
7	A'	1470	1445	0.18
8	A'	1463	1439	15.94
9	A'	1389	1366	4.16
10	A'	1342	1320	2.95
11	A'	1271	1250	34.16
12	A'	1074	1056	3.43
13	A'	987	970	1.73
14	A'	951	936	9.79
15	A'	716	704	1.02
16	A'	665	654	0.86
17	A'	337	331	1.13
18	A'	188	185	0.75
19	A"	3074	3023	21.59
20	A"	3061	3011	17.51
21	A"	3020	2971	14.88
22	A"	1475	1451	8.76
23	A"	1450	1426	8.76
24	A"	1239	1219	0.12
25	A"	1030	1013	0.48
26	A"	957	941	5.51
27	A"	779	766	5.06
28	A"	247	243	0.15
29	A"	171	168	0.34
30	A"	77	75	0.60

Atom	x (Å)	y (Å)	z (Å)
C1	1.725	-1.340	0.000
H2	1.869	-2.434	0.000
H3	2.226	-0.929	0.893
H4	2.226	-0.929	-0.893
C5	0.233	-1.004	0.000
H6	-0.261	-1.427	-0.894
H7	-0.261	-1.427	0.894
S8	0.000	0.819	0.000
C9	-1.824	0.889	0.000
H10	-2.246	0.412	-0.901
H11	-2.246	0.412	0.901
H12	-2.107	1.953	0.000

	C1	H2	H3	H4	C5	H6	H7	S8	C9	H10	H11	H12
C1		1.1035	1.1030	1.1030	1.5291	2.1793	2.1793	2.7627	4.1899	4.4322	4.4322	5.0519
H2	1.1035		1.7853	1.7853	2.1728	2.5197	2.5197	3.7511	4.9672	5.0834	5.0834	5.9203
H3	1.1030	1.7853		1.7853	2.1851	3.1023	2.5365	2.9676	4.5277	5.0012	4.6685	5.2799
H4	1.1030	1.7853	1.7853		2.1851	2.5365	3.1023	2.9676	4.5277	4.6685	5.0012	5.2799
C5	1.5291	2.1728	2.1851	2.1851		1.1053	1.1053	1.8376	2.7948	2.9934	2.9934	3.7706
H6	2.1793	2.5197	3.1023	2.5365	1.1053		1.7870	2.4314	2.9331	2.7059	3.2469	3.9536
H7	2.1793	2.5197	2.5365	3.1023	1.1053	1.7870		2.4314	2.9331	3.2469	2.7059	3.9536
S8	2.7627	3.7511	2.9676	2.9676	1.8376	2.4314	2.4314		1.8251	2.4538	2.4538	2.3929
C9	4.1899	4.9672	4.5277	4.5277	2.7948	2.9331	2.9331	1.8251		1.1033	1.1033	1.1013
H10	4.4322	5.0834	5.0012	4.6685	2.9934	2.7059	3.2469	2.4538	1.1033		1.8021	1.7903
H11	4.4322	5.0834	4.6685	5.0012	2.9934	3.2469	2.7059	2.4538	1.1033	1.8021		1.7903
H12	5.0519	5.9203	5.2799	5.2799	3.7706	3.9536	3.9536	2.3929	1.1013	1.7903	1.7903

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.610	C1	C5	H7	110.610
C1	C5	S8	109.957	H2	C1	H3	108.022
H2	C1	H4	108.022	H2	C1	C5	110.201
H3	C1	H4	108.056	H3	C1	C5	111.208
H4	C1	C5	111.208	C5	S8	C9	99.468
H6	C5	H7	107.878	H6	C5	S8	108.864
H7	C5	S8	108.864	S8	C9	H10	111.457
S8	C9	H11	111.457	S8	C9	H12	107.104
H10	C9	H11	109.518	H10	C9	H12	108.598
H11	C9	H12	108.598

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

using model chemistry: PBEPBEultrafine/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
1	C	-0.495
2	H	0.167
3	H	0.179
4	H	0.179
5	C	-0.427
6	H	0.179
7	H	0.179
8	S	0.095
9	C	-0.631
10	H	0.188
11	H	0.188
12	H	0.198

	x	y	z	Total
	-1.036	-1.363	0.000	1.712
CHELPG
AIM
ESP

	x	y	z
x	8.476	-1.236	0.000
y	-1.236	7.987	0.000
z	0.000	0.000	5.955

<r²>	139.797
(<r²>)^1/2	11.824

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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