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	hartrees
Energy at 0K	-517.413389
Energy at 298.15K	-517.421659
Nuclear repulsion energy	168.609363

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3125	3024	7.18
2	A'	3092	2991	23.59
3	A'	3033	2934	1.15
4	A'	3032	2933	43.89
5	A'	3029	2931	44.09
6	A'	1504	1455	2.56
7	A'	1488	1439	0.61
8	A'	1482	1434	10.90
9	A'	1415	1369	2.60
10	A'	1353	1309	2.01
11	A'	1297	1255	26.83
12	A'	1088	1053	1.78
13	A'	991	958	2.95
14	A'	966	935	4.06
15	A'	717	694	0.93
16	A'	668	647	0.94
17	A'	343	332	0.90
18	A'	194	188	0.61
19	A"	3103	3002	1.03
20	A"	3100	2999	39.20
21	A"	3065	2966	6.60
22	A"	1494	1445	9.08
23	A"	1469	1421	6.30
24	A"	1268	1227	0.00
25	A"	1046	1012	0.13
26	A"	970	938	2.12
27	A"	792	766	3.06
28	A"	234	226	0.13
29	A"	169	163	0.23
30	A"	74	72	0.55

Atom	x (Å)	y (Å)	z (Å)
C1	1.716	-1.344	0.000
H2	1.854	-2.426	0.000
H3	2.214	-0.941	0.882
H4	2.214	-0.941	-0.882
C5	0.232	-1.002	0.000
H6	-0.258	-1.414	-0.883
H7	-0.258	-1.414	0.883
S8	0.000	0.814	0.000
C9	-1.818	0.898	0.000
H10	-2.231	0.427	-0.891
H11	-2.231	0.427	0.891
H12	-2.088	1.951	0.000

	C1	H2	H3	H4	C5	H6	H7	S8	C9	H10	H11	H12
C1		1.0909	1.0902	1.0902	1.5229	2.1642	2.1642	2.7571	4.1849	4.4172	4.4172	5.0328
H2	1.0909		1.7648	1.7648	2.1577	2.5029	2.5029	3.7327	4.9523	5.0615	5.0615	5.8903
H3	1.0902	1.7648		1.7649	2.1700	3.0744	2.5168	2.9594	4.5178	4.9772	4.6504	5.2579
H4	1.0902	1.7648	1.7649		2.1700	2.5168	3.0744	2.9594	4.5178	4.6504	4.9772	5.2579
C5	1.5229	2.1577	2.1700	2.1700		1.0907	1.0907	1.8311	2.7950	2.9841	2.9841	3.7559
H6	2.1642	2.5029	3.0744	2.5168	1.0907		1.7665	2.4102	2.9247	2.6983	3.2295	3.9308
H7	2.1642	2.5029	2.5168	3.0744	1.0907	1.7665		2.4102	2.9247	3.2295	2.6983	3.9308
S8	2.7571	3.7327	2.9594	2.9594	1.8311	2.4102	2.4102		1.8197	2.4332	2.4332	2.3775
C9	4.1849	4.9523	4.5178	4.5178	2.7950	2.9247	2.9247	1.8197		1.0891	1.0891	1.0879
H10	4.4172	5.0615	4.9772	4.6504	2.9841	2.6983	3.2295	2.4332	1.0891		1.7826	1.7714
H11	4.4172	5.0615	4.6504	4.9772	2.9841	3.2295	2.6983	2.4332	1.0891	1.7826		1.7714
H12	5.0328	5.8903	5.2579	5.2579	3.7559	3.9308	3.9308	2.3775	1.0879	1.7714	1.7714

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.707	C1	C5	H7	110.707
C1	C5	S8	110.240	H2	C1	H3	108.022
H2	C1	H4	108.022	H2	C1	C5	110.183
H3	C1	H4	108.076	H3	C1	C5	111.208
H4	C1	C5	111.208	C5	S8	C9	99.919
H6	C5	H7	108.146	H6	C5	S8	108.482
H7	C5	S8	108.482	S8	C9	H10	111.041
S8	C9	H11	111.041	S8	C9	H12	107.004
H10	C9	H11	109.842	H10	C9	H12	108.913
H11	C9	H12	108.913

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

using model chemistry: B3LYP/aug-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	-0.692
2	H	0.178
3	H	0.214
4	H	0.214
5	C	-0.169
6	H	0.186
7	H	0.186
8	S	-0.054
9	C	-0.645
10	H	0.201
11	H	0.201
12	H	0.180

	x	y	z	Total
	-0.974	-1.307	0.000	1.630
CHELPG
AIM
ESP

	x	y	z
x	10.564	-1.290	0.000
y	-1.290	9.754	0.000
z	0.000	0.000	7.836

<r²>	139.503
(<r²>)^1/2	11.811

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

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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