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	hartrees
Energy at 0K	-517.122849
Energy at 298.15K	-517.131164
HF Energy	-517.122849
Nuclear repulsion energy	169.751934

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3151	3028	6.15
2	A'	3125	3003	20.38
3	A'	3052	2933	19.61
4	A'	3047	2928	14.52
5	A'	3044	2926	49.84
6	A'	1497	1439	2.91
7	A'	1482	1424	0.54
8	A'	1475	1418	11.97
9	A'	1407	1353	4.89
10	A'	1348	1296	1.12
11	A'	1293	1243	23.03
12	A'	1096	1054	2.28
13	A'	1009	970	2.01
14	A'	964	927	5.81
15	A'	751	722	0.85
16	A'	698	671	0.73
17	A'	347	333	0.81
18	A'	194	186	0.69
19	A"	3131	3009	17.12
20	A"	3124	3003	20.51
21	A"	3087	2967	10.06
22	A"	1487	1429	10.03
23	A"	1461	1404	7.47
24	A"	1264	1215	0.04
25	A"	1045	1005	0.12
26	A"	969	931	3.01
27	A"	790	759	3.51
28	A"	239	230	0.20
29	A"	170	163	0.31
30	A"	77	74	0.60

Atom	x (Å)	y (Å)	z (Å)
C1	1.540	-1.321	0.000
H2	1.590	-2.409	0.000
H3	2.047	-0.949	0.879
H4	2.047	-0.949	-0.879
C5	0.079	-0.862	0.000
H6	-0.420	-1.257	-0.896
H7	-0.420	-1.257	0.896
S8	0.000	0.663	0.000
C9	-1.490	1.004	0.000
H10	-1.993	0.604	-0.877
H11	-1.993	0.604	0.877
H12	-1.625	2.084	0.000

	C1	H2	H3	H4	C5	H6	H7	S8	C9	H10	H11	H12
C1		1.0887	1.0811	1.0811	1.5315	2.1558	2.1558	2.5112	3.8189	4.1179	4.1179	4.6488
H2	1.0887		1.7643	1.7643	2.1628	2.4842	2.4842	3.4586	4.5970	4.7630	4.7630	5.5248
H3	1.0811	1.7643		1.7584	2.1571	3.0547	2.4858	2.7493	4.1344	4.6708	4.3282	4.8428
H4	1.0811	1.7643	1.7584		2.1571	2.4858	3.0547	2.7493	4.1344	4.3282	4.6708	4.8428
C5	1.5315	2.1628	2.1571	2.1571		1.0990	1.0990	1.5263	2.4373	2.6852	2.6852	3.4030
H6	2.1558	2.4842	3.0547	2.4858	1.0990		1.7924	2.1594	2.6565	2.4366	3.0134	3.6626
H7	2.1558	2.4842	2.4858	3.0547	1.0990	1.7924		2.1594	2.6565	3.0134	2.4366	3.6626
S8	2.5112	3.4586	2.7493	2.7493	1.5263	2.1594	2.1594		1.5285	2.1786	2.1786	2.1590
C9	3.8189	4.5970	4.1344	4.1344	2.4373	2.6565	2.6565	1.5285		1.0874	1.0874	1.0887
H10	4.1179	4.7630	4.6708	4.3282	2.6852	2.4366	3.0134	2.1786	1.0874		1.7537	1.7595
H11	4.1179	4.7630	4.3282	4.6708	2.6852	3.0134	2.4366	2.1786	1.0874	1.7537		1.7595
H12	4.6488	5.5248	4.8428	4.8428	3.4030	3.6626	3.6626	2.1590	1.0887	1.7595	1.7595

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	108.968	C1	C5	H7	108.968
C1	C5	S8	110.420	H2	C1	H3	108.803
H2	C1	H4	108.803	H2	C1	C5	110.124
H3	C1	H4	108.833	H3	C1	C5	110.121
H4	C1	C5	110.121	C5	S8	C9	105.851
H6	C5	H7	109.262	H6	C5	S8	109.600
H7	C5	S8	109.600	S8	C9	H10	111.671
S8	C9	H11	111.671	S8	C9	H12	110.028
H10	C9	H11	107.491	H10	C9	H12	107.908
H11	C9	H12	107.908

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

using model chemistry: HSEh1PBE/cc-pVTZ

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	-0.300
2	H	0.101
3	H	0.106
4	H	0.106
5	C	-0.157
6	H	0.100
7	H	0.100
8	S	-0.097
9	C	-0.282
10	H	0.105
11	H	0.105
12	H	0.114

	x	y	z	Total
	-0.980	-1.274	0.000	1.607
CHELPG
AIM
ESP

	x	y	z
x	9.709	-1.327	0.000
y	-1.327	8.935	0.000
z	0.000	0.000	6.630

<r²>	137.272
(<r²>)^1/2	11.716

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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