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	hartrees
Energy at 0K	-517.406353
Energy at 298.15K	-517.414640
Nuclear repulsion energy	168.917026

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3120	3017	7.20
2	A'	3090	2988	23.33
3	A'	3029	2929	19.06
4	A'	3025	2925	33.04
5	A'	3021	2921	36.03
6	A'	1506	1456	2.85
7	A'	1490	1441	0.45
8	A'	1485	1436	11.93
9	A'	1416	1369	2.64
10	A'	1357	1312	1.84
11	A'	1296	1253	25.21
12	A'	1086	1050	1.87
13	A'	989	957	2.83
14	A'	965	934	4.25
15	A'	723	699	0.78
16	A'	673	651	0.76
17	A'	345	334	0.85
18	A'	195	188	0.61
19	A"	3099	2997	12.94
20	A"	3095	2992	26.10
21	A"	3058	2957	7.67
22	A"	1496	1446	9.59
23	A"	1471	1422	6.68
24	A"	1266	1224	0.00
25	A"	1046	1012	0.17
26	A"	970	938	2.09
27	A"	792	766	3.08
28	A"	236	228	0.13
29	A"	174	168	0.24
30	A"	77	75	0.59

Atom	x (Å)	y (Å)	z (Å)
C1	1.714	-1.343	0.000
H2	1.850	-2.425	0.000
H3	2.211	-0.940	0.882
H4	2.211	-0.940	-0.882
C5	0.228	-1.000	0.000
H6	-0.261	-1.414	-0.883
H7	-0.261	-1.414	0.883
S8	0.000	0.810	0.000
C9	-1.811	0.902	0.000
H10	-2.229	0.434	-0.891
H11	-2.229	0.434	0.891
H12	-2.076	1.957	0.000

	C1	H2	H3	H4	C5	H6	H7	S8	C9	H10	H11	H12
C1		1.0909	1.0903	1.0903	1.5248	2.1646	2.1646	2.7511	4.1782	4.4153	4.4153	5.0250
H2	1.0909		1.7648	1.7648	2.1594	2.5020	2.5020	3.7263	4.9464	5.0603	5.0603	5.8836
H3	1.0903	1.7648		1.7649	2.1718	3.0752	2.5177	2.9547	4.5109	4.9750	4.6481	5.2494
H4	1.0903	1.7648	1.7649		2.1718	2.5177	3.0752	2.9547	4.5109	4.6481	4.9750	5.2494
C5	1.5248	2.1594	2.1718	2.1718		1.0914	1.0914	1.8235	2.7876	2.9809	2.9809	3.7484
H6	2.1646	2.5020	3.0752	2.5177	1.0914		1.7667	2.4067	2.9227	2.6995	3.2304	3.9289
H7	2.1646	2.5020	2.5177	3.0752	1.0914	1.7667		2.4067	2.9227	3.2304	2.6995	3.9289
S8	2.7511	3.7263	2.9547	2.9547	1.8235	2.4067	2.4067		1.8131	2.4295	2.4295	2.3722
C9	4.1782	4.9464	4.5109	4.5109	2.7876	2.9227	2.9227	1.8131		1.0895	1.0895	1.0882
H10	4.4153	5.0603	4.9750	4.6481	2.9809	2.6995	3.2304	2.4295	1.0895		1.7822	1.7706
H11	4.4153	5.0603	4.6481	4.9750	2.9809	3.2304	2.6995	2.4295	1.0895	1.7822		1.7706
H12	5.0250	5.8836	5.2494	5.2494	3.7484	3.9289	3.9289	2.3722	1.0882	1.7706	1.7706

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.569	C1	C5	H7	110.569
C1	C5	S8	110.181	H2	C1	H3	108.019
H2	C1	H4	108.019	H2	C1	C5	110.184
H3	C1	H4	108.069	H3	C1	C5	111.213
H4	C1	C5	111.213	C5	S8	C9	100.085
H6	C5	H7	108.069	H6	C5	S8	108.694
H7	C5	S8	108.694	S8	C9	H10	111.193
S8	C9	H11	111.193	S8	C9	H12	107.037
H10	C9	H11	109.742	H10	C9	H12	108.791
H11	C9	H12	108.791

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

using model chemistry: B3LYP/6-311+G(3df,2p)

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	-0.507
2	H	0.147
3	H	0.167
4	H	0.167
5	C	-0.149
6	H	0.165
7	H	0.165
8	S	-0.274
9	C	-0.380
10	H	0.168
11	H	0.168
12	H	0.163

	x	y	z	Total
	-0.967	-1.292	0.000	1.614
CHELPG
AIM
ESP

	x	y	z
x	10.276	-1.323	0.000
y	-1.323	9.488	0.000
z	0.000	0.000	7.653

<r²>	139.092
(<r²>)^1/2	11.794

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

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

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