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	hartrees
Energy at 0K	-129.218979
Energy at 298.15K	-129.227153
Nuclear repulsion energy	104.384055

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3185	3061	14.91
2	A'	3131	3010	38.25
3	A'	3071	2952	29.54
4	A'	3062	2943	41.31
5	A'	3044	2926	36.77
6	A'	1528	1469	6.84
7	A'	1510	1451	1.91
8	A'	1504	1446	14.40
9	A'	1444	1388	15.46
10	A'	1390	1336	0.34
11	A'	1319	1268	26.80
12	A'	1104	1061	4.01
13	A'	1016	977	5.23
14	A'	993	955	14.55
15	A'	674	648	1.29
16	A'	632	607	1.21
17	A'	334	321	1.65
18	A'	188	180	1.14
19	A"	3169	3046	26.66
20	A"	3154	3031	75.50
21	A"	3127	3005	0.89
22	A"	1516	1457	14.11
23	A"	1496	1438	12.80
24	A"	1277	1228	0.77
25	A"	1062	1021	0.04
26	A"	990	951	9.57
27	A"	809	778	9.45
28	A"	236	227	0.09
29	A"	151	145	0.39
30	A"	72	69	0.67

Atom	x (Å)	y (Å)	z (Å)
C1	-1.325	1.590	0.000
H2	-1.131	2.671	0.000
H3	-1.923	1.353	0.888
H4	-1.923	1.353	-0.888
C5	0.000	0.815	0.000
H6	0.593	1.047	-0.892
H7	0.593	1.047	0.892
S8	-0.351	-1.054	0.000
C9	1.428	-1.686	0.000
H10	1.953	-1.345	-0.898
H11	1.953	-1.345	0.898
H12	1.376	-2.778	0.000

	C1	H2	H3	H4	C5	H6	H7	S8	C9	H10	H11	H12
C1		1.0983	1.0968	1.0968	1.5355	2.1846	2.1846	2.8175	4.2795	4.4911	4.4911	5.1362
H2	1.0983		1.7763	1.7763	2.1733	2.5309	2.5309	3.8053	5.0527	5.1425	5.1425	5.9981
H3	1.0968	1.7763		1.7768	2.1857	3.0977	2.5351	3.0084	4.6101	5.0492	4.7228	5.3609
H4	1.0968	1.7763	1.7768		2.1857	2.5351	3.0977	3.0084	4.6101	4.7228	5.0492	5.3609
C5	1.5355	2.1733	2.1857	2.1857		1.0960	1.0960	1.9014	2.8799	3.0474	3.0474	3.8476
H6	2.1846	2.5309	3.0977	2.5351	1.0960		1.7837	2.4698	2.9934	2.7515	3.2822	4.0048
H7	2.1846	2.5309	2.5351	3.0977	1.0960	1.7837		2.4698	2.9934	3.2822	2.7515	4.0048
S8	2.8175	3.8053	3.0084	3.0084	1.9014	2.4698	2.4698		1.8883	2.4901	2.4901	2.4409
C9	4.2795	5.0527	4.6101	4.6101	2.8799	2.9934	2.9934	1.8883		1.0943	1.0943	1.0934
H10	4.4911	5.1425	5.0492	4.7228	3.0474	2.7515	3.2822	2.4901	1.0943		1.7951	1.7865
H11	4.4911	5.1425	4.7228	5.0492	3.0474	3.2822	2.7515	2.4901	1.0943	1.7951		1.7865
H12	5.1362	5.9981	5.3609	5.3609	3.8476	4.0048	4.0048	2.4409	1.0934	1.7865	1.7865

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.133	C1	C5	H7	111.133
C1	C5	S8	109.672	H2	C1	H3	108.039
H2	C1	H4	108.039	H2	C1	C5	110.109
H3	C1	H4	108.191	H3	C1	C5	111.174
H4	C1	C5	111.174	C5	S8	C9	98.917
H6	C5	H7	108.922	H6	C5	S8	107.937
H7	C5	S8	107.937	S8	C9	H10	110.359
S8	C9	H11	110.359	S8	C9	H12	106.854
H10	C9	H11	110.211	H10	C9	H12	109.496
H11	C9	H12	109.496

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

using model chemistry: B3LYP/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	-0.604
2	H	0.203
3	H	0.215
4	H	0.215
5	C	-0.539
6	H	0.230
7	H	0.230
8	S	0.127
9	C	-0.793
10	H	0.239
11	H	0.239
12	H	0.239

	x	y	z	Total
	1.567	1.152	0.000	1.945
CHELPG
AIM
ESP

	x	y	z
x	7.540	-1.267	0.000
y	-1.267	8.874	0.000
z	0.000	0.000	4.903

<r²>	134.820
(<r²>)^1/2	11.611

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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