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	hartrees
Energy at 0K	-517.249528
Energy at 298.15K	-517.257585
Nuclear repulsion energy	166.154110

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3060	3054	8.88
2	A'	3025	3019	24.60
3	A'	2961	2956	25.20
4	A'	2958	2952	23.42
5	A'	2954	2948	51.78
6	A'	1438	1435	1.96
7	A'	1419	1416	1.25
8	A'	1406	1403	8.47
9	A'	1351	1348	2.58
10	A'	1278	1276	2.62
11	A'	1234	1232	33.39
12	A'	1045	1043	1.44
13	A'	957	955	3.71
14	A'	920	918	3.57
15	A'	671	669	1.29
16	A'	628	626	1.47
17	A'	330	329	0.96
18	A'	185	185	0.59
19	A"	3036	3031	21.64
20	A"	3030	3024	24.36
21	A"	2999	2994	9.65
22	A"	1426	1423	8.00
23	A"	1395	1393	5.41
24	A"	1216	1214	0.01
25	A"	1000	998	0.16
26	A"	919	917	2.21
27	A"	761	760	2.72
28	A"	226	226	0.08
29	A"	152	152	0.25
30	A"	63	62	0.49

Atom	x (Å)	y (Å)	z (Å)
C1	1.741	-1.358	0.000
H2	1.876	-2.456	0.000
H3	2.245	-0.951	0.896
H4	2.245	-0.951	-0.896
C5	0.242	-1.016	0.000
H6	-0.254	-1.432	-0.897
H7	-0.254	-1.432	0.897
S8	0.000	0.831	0.000
C9	-1.850	0.896	0.000
H10	-2.262	0.415	-0.905
H11	-2.262	0.415	0.905
H12	-2.132	1.963	0.000

	C1	H2	H3	H4	C5	H6	H7	S8	C9	H10	H11	H12
C1		1.1061	1.1052	1.1052	1.5373	2.1882	2.1882	2.7969	4.2396	4.4702	4.4702	5.1016
H2	1.1061		1.7895	1.7895	2.1778	2.5276	2.5276	3.7847	5.0119	5.1169	5.1169	5.9657
H3	1.1052	1.7895		1.7913	2.1947	3.1122	2.5442	3.0026	4.5801	5.0413	4.7088	5.3335
H4	1.1052	1.7895	1.7913		2.1947	2.5442	3.1122	3.0026	4.5801	4.7088	5.0413	5.3335
C5	1.5373	2.1778	2.1947	2.1947		1.1059	1.1059	1.8633	2.8343	3.0226	3.0226	3.8093
H6	2.1882	2.5276	3.1122	2.5442	1.1059		1.7937	2.4479	2.9620	2.7284	3.2696	3.9823
H7	2.1882	2.5276	2.5442	3.1122	1.1059	1.7937		2.4479	2.9620	3.2696	2.7284	3.9823
S8	2.7969	3.7847	3.0026	3.0026	1.8633	2.4479	2.4479		1.8510	2.4716	2.4716	2.4138
C9	4.2396	5.0119	4.5801	4.5801	2.8343	2.9620	2.9620	1.8510		1.1048	1.1048	1.1032
H10	4.4702	5.1169	5.0413	4.7088	3.0226	2.7284	3.2696	2.4716	1.1048		1.8099	1.7978
H11	4.4702	5.1169	4.7088	5.0413	3.0226	3.2696	2.7284	2.4716	1.1048	1.8099		1.7978
H12	5.1016	5.9657	5.3335	5.3335	3.8093	3.9823	3.9823	2.4138	1.1032	1.7978	1.7978

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.697	C1	C5	H7	110.697
C1	C5	S8	110.299	H2	C1	H3	108.041
H2	C1	H4	108.041	H2	C1	C5	109.872
H3	C1	H4	108.265	H3	C1	C5	111.253
H4	C1	C5	111.253	C5	S8	C9	99.472
H6	C5	H7	108.375	H6	C5	S8	108.346
H7	C5	S8	108.346	S8	C9	H10	110.946
S8	C9	H11	110.946	S8	C9	H12	106.840
H10	C9	H11	109.985	H10	C9	H12	109.019
H11	C9	H12	109.019

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

using model chemistry: BLYP/aug-cc-pVDZ

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	0.959
2	H	-0.333
3	H	-0.313
4	H	-0.313
5	C	0.796
6	H	-0.428
7	H	-0.428
8	S	0.184
9	C	0.842
10	H	-0.298
11	H	-0.298
12	H	-0.368

	x	y	z	Total
	-0.941	-1.310	0.000	1.613
CHELPG
AIM
ESP

	x	y	z
x	11.193	-1.406	0.000
y	-1.406	10.284	0.000
z	0.000	0.000	8.142

<r²>	143.164
(<r²>)^1/2	11.965

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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