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	hartrees
Energy at 0K	-128.101531
Energy at 298.15K	-128.109986
Nuclear repulsion energy	105.317281

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3354	3018	18.83
2	A'	3288	2958	58.47
3	A'	3251	2926	36.14
4	A'	3234	2910	57.03
5	A'	3204	2883	54.19
6	A'	1651	1486	5.12
7	A'	1642	1478	1.85
8	A'	1632	1469	12.26
9	A'	1572	1415	7.69
10	A'	1519	1367	2.61
11	A'	1451	1305	37.08
12	A'	1200	1080	4.95
13	A'	1088	979	7.46
14	A'	1080	972	6.12
15	A'	739	665	3.71
16	A'	687	618	2.65
17	A'	363	327	1.82
18	A'	204	183	1.16
19	A"	3342	3008	36.41
20	A"	3322	2989	81.22
21	A"	3294	2964	7.85
22	A"	1642	1478	10.77
23	A"	1626	1463	10.89
24	A"	1396	1257	0.35
25	A"	1167	1051	0.00
26	A"	1087	978	5.12
27	A"	873	786	5.36
28	A"	250	225	0.19
29	A"	163	147	0.49
30	A"	76	69	1.02

Atom	x (Å)	y (Å)	z (Å)
C1	-1.322	1.583	0.000
H2	-1.130	2.650	0.000
H3	-1.912	1.346	0.877
H4	-1.912	1.346	-0.877
C5	0.000	0.812	0.000
H6	0.585	1.047	-0.878
H7	0.585	1.047	0.878
S8	-0.332	-1.034	0.000
C9	1.414	-1.687	0.000
H10	1.938	-1.357	-0.885
H11	1.938	-1.357	0.885
H12	1.350	-2.764	0.000

	C1	H2	H3	H4	C5	H6	H7	S8	C9	H10	H11	H12
C1		1.0848	1.0833	1.0833	1.5307	2.1665	2.1665	2.7974	4.2640	4.4783	4.4783	5.1024
H2	1.0848		1.7559	1.7559	2.1579	2.5059	2.5059	3.7693	5.0285	5.1237	5.1237	5.9551
H3	1.0833	1.7559		1.7548	2.1704	3.0664	2.5143	2.9879	4.5863	5.0233	4.7041	5.3198
H4	1.0833	1.7559	1.7548		2.1704	2.5143	3.0664	2.9879	4.5863	4.7041	5.0233	5.3198
C5	1.5307	2.1579	2.1704	2.1704		1.0807	1.0807	1.8751	2.8714	3.0401	3.0401	3.8221
H6	2.1665	2.5059	3.0664	2.5143	1.0807		1.7560	2.4374	2.9892	2.7590	3.2740	3.9851
H7	2.1665	2.5059	2.5143	3.0664	1.0807	1.7560		2.4374	2.9892	3.2740	2.7590	3.9851
S8	2.7974	3.7693	2.9879	2.9879	1.8751	2.4374	2.4374		1.8650	2.4579	2.4579	2.4132
C9	4.2640	5.0285	4.5863	4.5863	2.8714	2.9892	2.9892	1.8650		1.0797	1.0797	1.0790
H10	4.4783	5.1237	5.0233	4.7041	3.0401	2.7590	3.2740	2.4579	1.0797		1.7696	1.7631
H11	4.4783	5.1237	4.7041	5.0233	3.0401	3.2740	2.7590	2.4579	1.0797	1.7696		1.7631
H12	5.1024	5.9551	5.3198	5.3198	3.8221	3.9851	3.9851	2.4132	1.0790	1.7631	1.7631

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.950	C1	C5	H7	110.950
C1	C5	S8	110.039	H2	C1	H3	108.166
H2	C1	H4	108.166	H2	C1	C5	110.017
H3	C1	H4	108.175	H3	C1	C5	111.106
H4	C1	C5	111.106	C5	S8	C9	100.301
H6	C5	H7	108.666	H6	C5	S8	108.070
H7	C5	S8	108.070	S8	C9	H10	110.304
S8	C9	H11	110.304	S8	C9	H12	107.065
H10	C9	H11	110.071	H10	C9	H12	109.522
H11	C9	H12	109.522

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

using model chemistry: HF/LANL2DZ

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	-0.520
2	H	0.178
3	H	0.189
4	H	0.189
5	C	-0.496
6	H	0.206
7	H	0.206
8	S	0.116
9	C	-0.721
10	H	0.215
11	H	0.215
12	H	0.222

	x	y	z	Total
	1.788	1.280	0.000	2.199
CHELPG
AIM
ESP

	x	y	z
x	7.272	-1.220	0.000
y	-1.220	8.638	0.000
z	0.000	0.000	4.734

<r²>	133.937
(<r²>)^1/2	11.573

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

using model chemistry: HF/LANL2DZ

States and conformations

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