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	hartrees
Energy at 0K	-513.504252
Energy at 298.15K	-513.512493
HF Energy	-513.168092
Nuclear repulsion energy	164.517531

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3214	3068	4.43
2	A'	3163	3019	17.32
3	A'	3120	2978	10.14
4	A'	3113	2972	20.37
5	A'	3092	2951	15.56
6	A'	1604	1531	3.44
7	A'	1580	1508	2.89
8	A'	1574	1502	11.50
9	A'	1499	1431	6.36
10	A'	1430	1365	2.97
11	A'	1357	1295	30.95
12	A'	1120	1069	2.71
13	A'	1010	964	11.61
14	A'	990	945	0.55
15	A'	664	634	1.98
16	A'	633	604	0.82
17	A'	341	326	1.46
18	A'	186	178	0.66
19	A"	3209	3063	9.04
20	A"	3188	3043	28.88
21	A"	3165	3021	0.69
22	A"	1597	1524	7.69
23	A"	1569	1497	10.49
24	A"	1340	1279	0.09
25	A"	1090	1041	0.03
26	A"	1001	955	4.67
27	A"	824	786	5.13
28	A"	248	237	0.10
29	A"	152	145	0.25
30	A"	69	66	0.57

Atom	x (Å)	y (Å)	z (Å)
C1	1.772	-1.337	0.000
H2	1.939	-2.420	0.000
H3	2.247	-0.910	0.889
H4	2.247	-0.910	-0.889
C5	0.260	-1.039	0.000
H6	-0.222	-1.443	-0.893
H7	-0.222	-1.443	0.893
S8	0.000	0.852	0.000
C9	-1.905	0.855	0.000
H10	-2.272	0.358	-0.898
H11	-2.272	0.358	0.898
H12	-2.211	1.902	0.000

	C1	H2	H3	H4	C5	H6	H7	S8	C9	H10	H11	H12
C1		1.0955	1.0940	1.0940	1.5415	2.1876	2.1876	2.8165	4.2814	4.4762	4.4762	5.1342
H2	1.0955		1.7784	1.7784	2.1737	2.5336	2.5336	3.8030	5.0500	5.1237	5.1237	5.9917
H3	1.0940	1.7784		1.7774	2.1804	3.0909	2.5255	2.9907	4.5985	5.0222	4.6935	5.3453
H4	1.0940	1.7784	1.7774		2.1804	2.5255	3.0909	2.9907	4.5985	4.6935	5.0222	5.3453
C5	1.5415	2.1737	2.1804	2.1804		1.0924	1.0924	1.9089	2.8769	3.0280	3.0280	3.8416
H6	2.1876	2.5336	3.0909	2.5255	1.0924		1.7865	2.4731	2.9860	2.7291	3.2646	3.9937
H7	2.1876	2.5336	2.5255	3.0909	1.0924	1.7865		2.4731	2.9860	3.2646	2.7291	3.9937
S8	2.8165	3.8030	2.9907	2.9907	1.9089	2.4731	2.4731		1.9050	2.4927	2.4927	2.4477
C9	4.2814	5.0500	4.5985	4.5985	2.8769	2.9860	2.9860	1.9050		1.0907	1.0907	1.0908
H10	4.4762	5.1237	5.0222	4.6935	3.0280	2.7291	3.2646	2.4927	1.0907		1.7966	1.7881
H11	4.4762	5.1237	4.6935	5.0222	3.0280	3.2646	2.7291	2.4927	1.0907	1.7966		1.7881
H12	5.1342	5.9917	5.3453	5.3453	3.8416	3.9937	3.9937	2.4477	1.0908	1.7881	1.7881

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.167	C1	C5	H7	111.167
C1	C5	S8	108.968	H2	C1	H3	108.632
H2	C1	H4	108.632	H2	C1	C5	109.882
H3	C1	H4	108.643	H3	C1	C5	110.500
H4	C1	C5	110.500	C5	S8	C9	97.933
H6	C5	H7	109.704	H6	C5	S8	107.857
H7	C5	S8	107.857	S8	C9	H10	109.615
S8	C9	H11	109.615	S8	C9	H12	106.384
H10	C9	H11	110.905	H10	C9	H12	110.108
H11	C9	H12	110.108

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

using model chemistry: MP2/3-21G

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	-0.543	-0.267
2	H	0.194	0.070
3	H	0.201	0.107
4	H	0.201	0.107
5	C	-0.584	-0.074
6	H	0.211	0.106
7	H	0.211	0.106
8	S	0.223	-0.240
9	C	-0.754	-0.325
10	H	0.209	0.120
11	H	0.209	0.120
12	H	0.220	0.169

	x	y	z	Total
	-1.049	-1.524	0.000	1.850
CHELPG
AIM
ESP	-1.072	-1.497	0.000	1.841

	x	y	z
x	7.954	-1.208	0.000
y	-1.208	7.478	0.000
z	0.000	0.000	5.090

<r²>	145.119
(<r²>)^1/2	12.047

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

using model chemistry: MP2/3-21G

States and conformations

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