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	hartrees
Energy at 0K	-517.359157
Energy at 298.15K	-517.367487
Nuclear repulsion energy	169.290512

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3162	3025	7.06
2	A'	3134	2998	23.35
3	A'	3059	2927	18.15
4	A'	3057	2925	13.74
5	A'	3055	2923	58.33
6	A'	1507	1441	3.26
7	A'	1491	1426	0.10
8	A'	1483	1419	13.02
9	A'	1416	1355	5.47
10	A'	1367	1308	2.69
11	A'	1310	1253	30.16
12	A'	1102	1054	3.64
13	A'	1013	970	1.74
14	A'	974	932	8.11
15	A'	746	714	1.13
16	A'	694	664	1.01
17	A'	348	333	1.09
18	A'	195	187	0.70
19	A"	3142	3006	13.68
20	A"	3138	3002	30.40
21	A"	3103	2968	10.45
22	A"	1495	1430	10.58
23	A"	1469	1405	9.63
24	A"	1273	1217	0.33
25	A"	1059	1013	1.59
26	A"	981	938	7.06
27	A"	798	764	6.17
28	A"	245	234	0.12
29	A"	171	164	0.33
30	A"	75	72	0.69

Atom	x (Å)	y (Å)	z (Å)
C1	1.709	-1.334	0.000
H2	1.849	-2.417	0.000
H3	2.207	-0.930	0.884
H4	2.207	-0.930	-0.884
C5	0.229	-0.995	0.000
H6	-0.260	-1.409	-0.886
H7	-0.260	-1.409	0.886
S8	0.000	0.810	0.000
C9	-1.807	0.888	0.000
H10	-2.224	0.419	-0.893
H11	-2.224	0.419	0.893
H12	-2.081	1.943	0.000

	C1	H2	H3	H4	C5	H6	H7	S8	C9	H10	H11	H12
C1		1.0922	1.0917	1.0917	1.5189	2.1601	2.1601	2.7416	4.1593	4.3974	4.3974	5.0101
H2	1.0922		1.7665	1.7665	2.1557	2.4987	2.4987	3.7188	4.9281	5.0421	5.0421	5.8693
H3	1.0917	1.7665		1.7677	2.1677	3.0731	2.5126	2.9460	4.4943	4.9605	4.6315	5.2365
H4	1.0917	1.7665	1.7677		2.1677	2.5126	3.0731	2.9460	4.4943	4.6315	4.9605	5.2365
C5	1.5189	2.1557	2.1677	2.1677		1.0929	1.0929	1.8190	2.7728	2.9681	2.9681	3.7367
H6	2.1601	2.4987	3.0731	2.5126	1.0929		1.7711	2.4035	2.9080	2.6834	3.2192	3.9164
H7	2.1601	2.4987	2.5126	3.0731	1.0929	1.7711		2.4035	2.9080	3.2192	2.6834	3.9164
S8	2.7416	3.7188	2.9460	2.9460	1.8190	2.4035	2.4035		1.8087	2.4279	2.4279	2.3694
C9	4.1593	4.9281	4.4943	4.4943	2.7728	2.9080	2.9080	1.8087		1.0912	1.0912	1.0897
H10	4.3974	5.0421	4.9605	4.6315	2.9681	2.6834	3.2192	2.4279	1.0912		1.7857	1.7716
H11	4.3974	5.0421	4.6315	4.9605	2.9681	3.2192	2.6834	2.4279	1.0912	1.7857		1.7716
H12	5.0101	5.8693	5.2365	5.2365	3.7367	3.9164	3.9164	2.3694	1.0897	1.7716	1.7716

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.531	C1	C5	H7	110.531
C1	C5	S8	110.119	H2	C1	H3	107.973
H2	C1	H4	107.973	H2	C1	C5	110.227
H3	C1	H4	108.108	H3	C1	C5	111.216
H4	C1	C5	111.216	C5	S8	C9	99.695
H6	C5	H7	108.244	H6	C5	S8	108.678
H7	C5	S8	108.678	S8	C9	H10	111.280
S8	C9	H11	111.280	S8	C9	H12	107.043
H10	C9	H11	109.820	H10	C9	H12	108.655
H11	C9	H12	108.655

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

using model chemistry: mPW1PW91/6-311G**

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	-0.352
2	H	0.130
3	H	0.141
4	H	0.141
5	C	-0.413
6	H	0.158
7	H	0.158
8	S	0.072
9	C	-0.498
10	H	0.152
11	H	0.152
12	H	0.160

	x	y	z	Total
	-1.046	-1.380	0.000	1.732
CHELPG
AIM
ESP

	x	y	z
x	8.973	-1.189	0.000
y	-1.189	8.441	0.000
z	0.000	0.000	5.976

<r²>	138.120
(<r²>)^1/2	11.752

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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