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	hartrees
Energy at 0K	-517.310499
Energy at 298.15K	-517.318834
Nuclear repulsion energy	169.167972

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3186	3031	5.94
2	A'	3161	3007	20.03
3	A'	3078	2929	19.65
4	A'	3073	2924	12.27
5	A'	3071	2922	48.11
6	A'	1520	1446	2.65
7	A'	1505	1432	0.07
8	A'	1497	1425	14.71
9	A'	1429	1359	4.84
10	A'	1381	1314	2.28
11	A'	1316	1252	29.13
12	A'	1108	1054	3.49
13	A'	1018	969	1.39
14	A'	981	933	9.30
15	A'	754	718	0.97
16	A'	700	666	0.82
17	A'	349	332	1.13
18	A'	196	187	0.74
19	A"	3168	3014	18.71
20	A"	3161	3008	17.79
21	A"	3124	2972	11.10
22	A"	1510	1436	8.88
23	A"	1484	1412	9.11
24	A"	1278	1216	0.07
25	A"	1063	1012	0.22
26	A"	987	939	4.62
27	A"	799	761	4.67
28	A"	250	238	0.17
29	A"	172	164	0.35
30	A"	77	73	0.65

Atom	x (Å)	y (Å)	z (Å)
C1	1.711	-1.333	0.000
H2	1.852	-2.417	0.000
H3	2.208	-0.927	0.884
H4	2.208	-0.927	-0.884
C5	0.229	-0.995	0.000
H6	-0.260	-1.414	-0.885
H7	-0.260	-1.414	0.885
S8	0.000	0.810	0.000
C9	-1.808	0.888	0.000
H10	-2.227	0.418	-0.892
H11	-2.227	0.418	0.892
H12	-2.086	1.943	0.000

	C1	H2	H3	H4	C5	H6	H7	S8	C9	H10	H11	H12
C1		1.0929	1.0925	1.0925	1.5205	2.1625	2.1625	2.7422	4.1616	4.4017	4.4017	5.0147
H2	1.0929		1.7683	1.7683	2.1576	2.4999	2.4999	3.7203	4.9314	5.0471	5.0471	5.8747
H3	1.0925	1.7683		1.7687	2.1693	3.0759	2.5160	2.9456	4.4955	4.9641	4.6352	5.2401
H4	1.0925	1.7683	1.7687		2.1693	2.5160	3.0759	2.9456	4.4955	4.6352	4.9641	5.2401
C5	1.5205	2.1576	2.1693	2.1693		1.0944	1.0944	1.8197	2.7742	2.9709	2.9709	3.7403
H6	2.1625	2.4999	3.0759	2.5160	1.0944		1.7702	2.4078	2.9122	2.6883	3.2229	3.9226
H7	2.1625	2.4999	2.5160	3.0759	1.0944	1.7702		2.4078	2.9122	3.2229	2.6883	3.9226
S8	2.7422	3.7203	2.9456	2.9456	1.8197	2.4078	2.4078		1.8097	2.4313	2.4313	2.3735
C9	4.1616	4.9314	4.4955	4.4955	2.7742	2.9122	2.9122	1.8097		1.0924	1.0924	1.0907
H10	4.4017	5.0471	4.9641	4.6352	2.9709	2.6883	3.2229	2.4313	1.0924		1.7849	1.7727
H11	4.4017	5.0471	4.6352	4.9641	2.9709	3.2229	2.6883	2.4313	1.0924	1.7849		1.7727
H12	5.0147	5.8747	5.2401	5.2401	3.7403	3.9226	3.9226	2.3735	1.0907	1.7727	1.7727

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.521	C1	C5	H7	110.521
C1	C5	S8	110.041	H2	C1	H3	108.028
H2	C1	H4	108.028	H2	C1	C5	110.226
H3	C1	H4	108.083	H3	C1	C5	111.177
H4	C1	C5	111.177	C5	S8	C9	99.700
H6	C5	H7	107.954	H6	C5	S8	108.874
H7	C5	S8	108.874	S8	C9	H10	111.398
S8	C9	H11	111.398	S8	C9	H12	107.218
H10	C9	H11	109.561	H10	C9	H12	108.580
H11	C9	H12	108.580

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

using model chemistry: mPW1PW91/6-31G**

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	-0.410
2	H	0.141
3	H	0.152
4	H	0.152
5	C	-0.392
6	H	0.157
7	H	0.157
8	S	0.103
9	C	-0.552
10	H	0.161
11	H	0.161
12	H	0.170

	x	y	z	Total
	-1.062	-1.379	0.000	1.740
CHELPG
AIM
ESP

<r²>	137.888
(<r²>)^1/2	11.743

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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