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	hartrees
Energy at 0K	-517.304809
Energy at 298.15K	-517.312932
Nuclear repulsion energy	167.023996

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3051	3041	9.23
2	A'	3016	3007	26.78
3	A'	2962	2953	19.10
4	A'	2959	2950	35.96
5	A'	2956	2947	40.55
6	A'	1471	1466	1.92
7	A'	1452	1448	0.24
8	A'	1447	1443	10.88
9	A'	1379	1375	2.32
10	A'	1314	1310	3.23
11	A'	1256	1253	31.10
12	A'	1054	1051	1.95
13	A'	955	952	4.45
14	A'	938	935	3.30
15	A'	674	672	0.90
16	A'	631	629	1.09
17	A'	330	329	0.85
18	A'	188	187	0.58
19	A"	3028	3019	14.29
20	A"	3024	3015	37.50
21	A"	2989	2980	10.89
22	A"	1459	1455	7.89
23	A"	1434	1430	5.54
24	A"	1234	1230	0.02
25	A"	1014	1011	0.19
26	A"	940	938	2.69
27	A"	774	771	2.90
28	A"	228	228	0.17
29	A"	161	161	0.28
30	A"	68	67	0.50

Atom	x (Å)	y (Å)	z (Å)
C1	1.733	-1.356	0.000
H2	1.872	-2.444	0.000
H3	2.233	-0.950	0.888
H4	2.233	-0.950	-0.888
C5	0.237	-1.015	0.000
H6	-0.256	-1.428	-0.889
H7	-0.256	-1.428	0.889
S8	0.000	0.823	0.000
C9	-1.839	0.905	0.000
H10	-2.254	0.433	-0.897
H11	-2.254	0.433	0.897
H12	-2.106	1.966	0.000

	C1	H2	H3	H4	C5	H6	H7	S8	C9	H10	H11	H12
C1		1.0975	1.0965	1.0965	1.5335	2.1790	2.1790	2.7835	4.2266	4.4604	4.4604	5.0762
H2	1.0975		1.7749	1.7749	2.1712	2.5198	2.5198	3.7655	4.9987	5.1093	5.1093	5.9393
H3	1.0965	1.7749		1.7752	2.1847	3.0944	2.5337	2.9859	4.5611	5.0225	4.6948	5.3023
H4	1.0965	1.7749	1.7752		2.1847	2.5337	3.0944	2.9859	4.5611	4.6948	5.0225	5.3023
C5	1.5335	2.1712	2.1847	2.1847		1.0971	1.0971	1.8534	2.8280	3.0179	3.0179	3.7921
H6	2.1790	2.5198	3.0944	2.5337	1.0971		1.7777	2.4337	2.9565	2.7306	3.2627	3.9668
H7	2.1790	2.5198	2.5337	3.0944	1.0971	1.7777		2.4337	2.9565	3.2627	2.7306	3.9668
S8	2.7835	3.7655	2.9859	2.9859	1.8534	2.4337	2.4337		1.8404	2.4570	2.4570	2.3962
C9	4.2266	4.9987	4.5611	4.5611	2.8280	2.9565	2.9565	1.8404		1.0956	1.0956	1.0942
H10	4.4604	5.1093	5.0225	4.6948	3.0179	2.7306	3.2627	2.4570	1.0956		1.7939	1.7828
H11	4.4604	5.1093	4.6948	5.0225	3.0179	3.2627	2.7306	2.4570	1.0956	1.7939		1.7828
H12	5.0762	5.9393	5.3023	5.3023	3.7921	3.9668	3.9668	2.3962	1.0942	1.7828	1.7828

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.767	C1	C5	H7	110.767
C1	C5	S8	110.183	H2	C1	H3	107.996
H2	C1	H4	107.996	H2	C1	C5	110.126
H3	C1	H4	108.086	H3	C1	C5	111.255
H4	C1	C5	111.255	C5	S8	C9	99.922
H6	C5	H7	108.232	H6	C5	S8	108.406
H7	C5	S8	108.406	S8	C9	H10	111.068
S8	C9	H11	111.068	S8	C9	H12	106.703
H10	C9	H11	109.903	H10	C9	H12	109.004
H11	C9	H12	109.004

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

using model chemistry: BLYP/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	-0.281
2	H	0.091
3	H	0.097
4	H	0.097
5	C	-0.140
6	H	0.092
7	H	0.092
8	S	-0.073
9	C	-0.281
10	H	0.100
11	H	0.100
12	H	0.106

	x	y	z	Total
	-0.913	-1.226	0.000	1.529
CHELPG
AIM
ESP

<r²>	141.872
(<r²>)^1/2	11.911

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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