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	hartrees
Energy at 0K	-517.315866
Energy at 298.15K	-517.324151
Nuclear repulsion energy	169.346399

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3139	3018	6.44
2	A'	3111	2991	21.22
3	A'	3040	2924	19.77
4	A'	3036	2920	15.11
5	A'	3034	2918	50.97
6	A'	1496	1439	2.75
7	A'	1480	1423	0.45
8	A'	1474	1418	11.69
9	A'	1406	1352	4.09
10	A'	1346	1295	1.53
11	A'	1290	1240	24.29
12	A'	1090	1048	2.20
13	A'	1002	963	2.24
14	A'	962	925	5.77
15	A'	739	711	0.83
16	A'	687	660	0.76
17	A'	343	330	0.82
18	A'	193	185	0.68
19	A"	3119	2999	17.61
20	A"	3112	2993	21.89
21	A"	3077	2959	9.49
22	A"	1486	1429	9.41
23	A"	1460	1404	6.97
24	A"	1262	1213	0.05
25	A"	1043	1003	0.12
26	A"	966	929	2.99
27	A"	789	758	3.43
28	A"	236	227	0.19
29	A"	168	162	0.33
30	A"	76	73	0.61

Atom	x (Å)	y (Å)	z (Å)
C1	1.709	-1.333	0.000
H2	1.852	-2.415	0.000
H3	2.205	-0.927	0.883
H4	2.205	-0.927	-0.883
C5	0.228	-0.997	0.000
H6	-0.262	-1.411	-0.884
H7	-0.262	-1.411	0.884
S8	0.000	0.807	0.000
C9	-1.806	0.893	0.000
H10	-2.224	0.424	-0.892
H11	-2.224	0.424	0.892
H12	-2.076	1.948	0.000

	C1	H2	H3	H4	C5	H6	H7	S8	C9	H10	H11	H12
C1		1.0917	1.0912	1.0912	1.5184	2.1614	2.1614	2.7384	4.1606	4.3986	4.3986	5.0090
H2	1.0917		1.7661	1.7661	2.1561	2.5021	2.5021	3.7165	4.9324	5.0469	5.0469	5.8711
H3	1.0912	1.7661		1.7658	2.1663	3.0730	2.5139	2.9407	4.4924	4.9588	4.6302	5.2318
H4	1.0912	1.7661	1.7658		2.1663	2.5139	3.0730	2.9407	4.4924	4.6302	4.9588	5.2318
C5	1.5184	2.1561	2.1663	2.1663		1.0923	1.0923	1.8184	2.7769	2.9710	2.9710	3.7395
H6	2.1614	2.5021	3.0730	2.5139	1.0923		1.7689	2.4018	2.9110	2.6862	3.2205	3.9186
H7	2.1614	2.5021	2.5139	3.0730	1.0923	1.7689		2.4018	2.9110	3.2205	2.6862	3.9186
S8	2.7384	3.7165	2.9407	2.9407	1.8184	2.4018	2.4018		1.8083	2.4263	2.4263	2.3690
C9	4.1606	4.9324	4.4924	4.4924	2.7769	2.9110	2.9110	1.8083		1.0907	1.0907	1.0892
H10	4.3986	5.0469	4.9588	4.6302	2.9710	2.6862	3.2205	2.4263	1.0907		1.7841	1.7720
H11	4.3986	5.0469	4.6302	4.9588	2.9710	3.2205	2.6862	2.4263	1.0907	1.7841		1.7720
H12	5.0090	5.8711	5.2318	5.2318	3.7395	3.9186	3.9186	2.3690	1.0892	1.7720	1.7720

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.711	C1	C5	H7	110.711
C1	C5	S8	109.977	H2	C1	H3	108.009
H2	C1	H4	108.009	H2	C1	C5	110.325
H3	C1	H4	108.024	H3	C1	C5	111.174
H4	C1	C5	111.174	C5	S8	C9	99.930
H6	C5	H7	108.131	H6	C5	S8	108.622
H7	C5	S8	108.622	S8	C9	H10	111.213
S8	C9	H11	111.213	S8	C9	H12	107.062
H10	C9	H11	109.736	H10	C9	H12	108.760
H11	C9	H12	108.760

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

using model chemistry: B3PW91/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	0.094
3	H	0.100
4	H	0.100
5	C	-0.152
6	H	0.098
7	H	0.098
8	S	-0.101
9	C	-0.266
10	H	0.101
11	H	0.101
12	H	0.108

	x	y	z	Total
	-0.977	-1.279	0.000	1.609
CHELPG
AIM
ESP

<r²>	137.915
(<r²>)^1/2	11.744

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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