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	hartrees
Energy at 0K	-517.346664
Energy at 298.15K	-517.355020
Nuclear repulsion energy	169.360737

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3163	3019	9.27
2	A'	3136	2993	28.19
3	A'	3064	2924	22.61
4	A'	3060	2920	14.66
5	A'	3058	2919	64.66
6	A'	1525	1456	3.81
7	A'	1508	1439	0.54
8	A'	1501	1433	13.93
9	A'	1431	1366	6.65
10	A'	1387	1324	2.46
11	A'	1323	1263	30.84
12	A'	1109	1058	4.12
13	A'	1018	972	1.45
14	A'	984	939	9.26
15	A'	747	713	1.19
16	A'	696	664	1.06
17	A'	350	334	1.12
18	A'	196	187	0.68
19	A"	3145	3001	23.38
20	A"	3139	2996	29.38
21	A"	3104	2962	12.21
22	A"	1515	1446	11.93
23	A"	1490	1422	10.48
24	A"	1285	1227	0.45
25	A"	1070	1021	2.07
26	A"	992	946	7.86
27	A"	803	766	6.55
28	A"	252	241	0.13
29	A"	177	169	0.35
30	A"	78	75	0.69

Atom	x (Å)	y (Å)	z (Å)
C1	1.709	-1.331	0.000
H2	1.851	-2.414	0.000
H3	2.208	-0.928	0.883
H4	2.208	-0.928	-0.883
C5	0.229	-0.993	0.000
H6	-0.260	-1.410	-0.884
H7	-0.260	-1.410	0.884
S8	0.000	0.811	0.000
C9	-1.807	0.883	0.000
H10	-2.224	0.412	-0.892
H11	-2.224	0.412	0.892
H12	-2.088	1.935	0.000

	C1	H2	H3	H4	C5	H6	H7	S8	C9	H10	H11	H12
C1		1.0922	1.0916	1.0916	1.5179	2.1592	2.1592	2.7401	4.1541	4.3929	4.3929	5.0082
H2	1.0922		1.7650	1.7650	2.1564	2.4986	2.4986	3.7183	4.9236	5.0381	5.0381	5.8674
H3	1.0916	1.7650		1.7663	2.1683	3.0733	2.5143	2.9464	4.4919	4.9587	4.6302	5.2380
H4	1.0916	1.7650	1.7663		2.1683	2.5143	3.0733	2.9464	4.4919	4.6302	4.9587	5.2380
C5	1.5179	2.1564	2.1683	2.1683		1.0930	1.0930	1.8181	2.7676	2.9639	2.9639	3.7336
H6	2.1592	2.4986	3.0733	2.5143	1.0930		1.7685	2.4044	2.9034	2.6792	3.2143	3.9131
H7	2.1592	2.4986	2.5143	3.0733	1.0930	1.7685		2.4044	2.9034	3.2143	2.6792	3.9131
S8	2.7401	3.7183	2.9464	2.9464	1.8181	2.4044	2.4044		1.8079	2.4288	2.4288	2.3714
C9	4.1541	4.9236	4.4919	4.4919	2.7676	2.9034	2.9034	1.8079		1.0909	1.0909	1.0894
H10	4.3929	5.0381	4.9587	4.6302	2.9639	2.6792	3.2143	2.4288	1.0909		1.7832	1.7697
H11	4.3929	5.0381	4.6302	4.9587	2.9639	3.2143	2.6792	2.4288	1.0909	1.7832		1.7697
H12	5.0082	5.8674	5.2380	5.2380	3.7336	3.9131	3.9131	2.3714	1.0894	1.7697	1.7697

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.525	C1	C5	H7	110.525
C1	C5	S8	110.119	H2	C1	H3	107.841
H2	C1	H4	107.841	H2	C1	C5	110.349
H3	C1	H4	107.995	H3	C1	C5	111.335
H4	C1	C5	111.335	C5	S8	C9	99.502
H6	C5	H7	108.002	H6	C5	S8	108.805
H7	C5	S8	108.805	S8	C9	H10	111.414
S8	C9	H11	111.414	S8	C9	H12	107.251
H10	C9	H11	109.624	H10	C9	H12	108.512
H11	C9	H12	108.512

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

using model chemistry: mPW1PW91/6-311G*

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	-0.673
2	H	0.231
3	H	0.238
4	H	0.238
5	C	-0.583
6	H	0.245
7	H	0.245
8	S	0.130
9	C	-0.821
10	H	0.247
11	H	0.247
12	H	0.256

	x	y	z	Total
	-1.056	-1.390	0.000	1.746
CHELPG
AIM
ESP

<r²>	138.029
(<r²>)^1/2	11.749

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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