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	hartrees
Energy at 0K	-517.232999
Energy at 298.15K	-517.241104
Nuclear repulsion energy	166.161654

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3055	3060	8.91
2	A'	3022	3027	24.60
3	A'	2955	2960	24.91
4	A'	2946	2951	29.07
5	A'	2943	2947	44.25
6	A'	1437	1439	1.15
7	A'	1420	1423	0.66
8	A'	1412	1414	9.69
9	A'	1356	1358	0.73
10	A'	1287	1289	4.82
11	A'	1235	1237	43.76
12	A'	1049	1050	1.81
13	A'	963	964	3.21
14	A'	923	925	4.67
15	A'	675	676	1.35
16	A'	632	633	1.51
17	A'	330	330	0.86
18	A'	186	186	0.54
19	A"	3031	3036	26.01
20	A"	3023	3028	25.63
21	A"	2984	2989	17.46
22	A"	1423	1426	6.36
23	A"	1398	1400	4.93
24	A"	1216	1217	0.11
25	A"	999	1001	0.16
26	A"	924	926	3.44
27	A"	768	770	3.10
28	A"	238	238	0.15
29	A"	164	165	0.29
30	A"	67	67	0.38

Atom	x (Å)	y (Å)	z (Å)
C1	1.739	-1.357	0.000
H2	1.882	-2.457	0.000
H3	2.246	-0.947	0.897
H4	2.246	-0.947	-0.897
C5	0.241	-1.014	0.000
H6	-0.260	-1.433	-0.898
H7	-0.260	-1.433	0.898
S8	0.000	0.832	0.000
C9	-1.847	0.893	0.000
H10	-2.263	0.409	-0.907
H11	-2.263	0.409	0.907
H12	-2.130	1.963	0.000

	C1	H2	H3	H4	C5	H6	H7	S8	C9	H10	H11	H12
C1		1.1096	1.1090	1.1090	1.5366	2.1932	2.1932	2.7952	4.2330	4.4675	4.4675	5.0979
H2	1.1096		1.7941	1.7941	2.1846	2.5384	2.5384	3.7889	5.0122	5.1202	5.1202	5.9689
H3	1.1090	1.7941		1.7940	2.1977	3.1212	2.5532	3.0021	4.5761	5.0425	4.7088	5.3312
H4	1.1090	1.7941	1.7940		2.1977	2.5532	3.1212	3.0021	4.5761	4.7088	5.0425	5.3312
C5	1.5366	2.1846	2.1977	2.1977		1.1106	1.1106	1.8616	2.8278	3.0200	3.0200	3.8060
H6	2.1932	2.5384	3.1212	2.5532	1.1106		1.7966	2.4499	2.9551	2.7212	3.2655	3.9790
H7	2.1932	2.5384	2.5532	3.1212	1.1106	1.7966		2.4499	2.9551	3.2655	2.7212	3.9790
S8	2.7952	3.7889	3.0021	3.0021	1.8616	2.4499	2.4499		1.8476	2.4743	2.4743	2.4117
C9	4.2330	5.0122	4.5761	4.5761	2.8278	2.9551	2.9551	1.8476		1.1090	1.1090	1.1066
H10	4.4675	5.1202	5.0425	4.7088	3.0200	2.7212	3.2655	2.4743	1.1090		1.8137	1.8036
H11	4.4675	5.1202	4.7088	5.0425	3.0200	3.2655	2.7212	2.4743	1.1090	1.8137		1.8036
H12	5.0979	5.9689	5.3312	5.3312	3.8060	3.9790	3.9790	2.4117	1.1066	1.8036	1.8036

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.865	C1	C5	H7	110.865
C1	C5	S8	110.314	H2	C1	H3	107.932
H2	C1	H4	107.932	H2	C1	C5	110.249
H3	C1	H4	107.965	H3	C1	C5	111.313
H4	C1	C5	111.313	C5	S8	C9	99.348
H6	C5	H7	107.976	H6	C5	S8	108.365
H7	C5	S8	108.365	S8	C9	H10	111.154
S8	C9	H11	111.154	S8	C9	H12	106.748
H10	C9	H11	109.716	H10	C9	H12	108.990
H11	C9	H12	108.990

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

using model chemistry: BLYP/cc-pVDZ

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	0.016
2	H	0.012
3	H	0.022
4	H	0.022
5	C	-0.096
6	H	0.029
7	H	0.029
8	S	-0.071
9	C	-0.083
10	H	0.040
11	H	0.040
12	H	0.040

	x	y	z	Total
	-0.844	-1.142	0.000	1.420
CHELPG
AIM
ESP

	x	y	z
x	9.324	-1.476	0.000
y	-1.476	8.510	0.000
z	0.000	0.000	5.994

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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