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	hartrees
Energy at 0K	-517.413375
Energy at 298.15K	-517.421660
HF Energy	-517.413375
Nuclear repulsion energy	168.614937

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3124	3022	7.17
2	A'	3091	2990	23.53
3	A'	3031	2933	1.53
4	A'	3031	2932	47.65
5	A'	3027	2929	40.17
6	A'	1504	1455	2.57
7	A'	1488	1440	0.60
8	A'	1482	1434	10.89
9	A'	1414	1368	2.57
10	A'	1354	1310	1.97
11	A'	1296	1253	26.89
12	A'	1088	1053	1.80
13	A'	991	958	2.84
14	A'	966	935	4.10
15	A'	716	693	0.93
16	A'	667	645	0.94
17	A'	343	332	0.90
18	A'	194	188	0.62
19	A"	3102	3001	0.47
20	A"	3099	2998	39.55
21	A"	3063	2963	7.00
22	A"	1493	1445	9.07
23	A"	1469	1421	6.26
24	A"	1267	1226	0.00
25	A"	1045	1011	0.14
26	A"	969	938	2.07
27	A"	792	766	3.04
28	A"	236	228	0.12
29	A"	171	166	0.25
30	A"	79	76	0.55

Atom	x (Å)	y (Å)	z (Å)
C1	1.716	-1.344	0.000
H2	1.849	-2.427	0.000
H3	2.213	-0.942	0.883
H4	2.213	-0.942	-0.883
C5	0.230	-1.000	0.000
H6	-0.258	-1.416	-0.883
H7	-0.258	-1.416	0.883
S8	0.000	0.812	0.000
C9	-1.814	0.900	0.000
H10	-2.231	0.432	-0.891
H11	-2.231	0.432	0.891
H12	-2.083	1.954	0.000

	C1	H2	H3	H4	C5	H6	H7	S8	C9	H10	H11	H12
C1		1.0906	1.0900	1.0900	1.5251	2.1631	2.1631	2.7552	4.1831	4.4188	4.4188	5.0309
H2	1.0906		1.7653	1.7653	2.1576	2.4977	2.4977	3.7289	4.9482	5.0606	5.0606	5.8865
H3	1.0900	1.7653		1.7653	2.1714	3.0735	2.5157	2.9583	4.5157	4.9783	4.6517	5.2557
H4	1.0900	1.7653	1.7653		2.1714	2.5157	3.0735	2.9583	4.5157	4.6517	4.9783	5.2557
C5	1.5251	2.1576	2.1714	2.1714		1.0909	1.0909	1.8263	2.7910	2.9835	2.9835	3.7520
H6	2.1631	2.4977	3.0735	2.5157	1.0909		1.7660	2.4097	2.9266	2.7032	3.2333	3.9328
H7	2.1631	2.4977	2.5157	3.0735	1.0909	1.7660		2.4097	2.9266	3.2333	2.7032	3.9328
S8	2.7552	3.7289	2.9583	2.9583	1.8263	2.4097	2.4097		1.8166	2.4325	2.4325	2.3759
C9	4.1831	4.9482	4.5157	4.5157	2.7910	2.9266	2.9266	1.8166		1.0894	1.0894	1.0879
H10	4.4188	5.0606	4.9783	4.6517	2.9835	2.7032	3.2333	2.4325	1.0894		1.7819	1.7703
H11	4.4188	5.0606	4.6517	4.9783	2.9835	3.2333	2.7032	2.4325	1.0894	1.7819		1.7703
H12	5.0309	5.8865	5.2557	5.2557	3.7520	3.9328	3.9328	2.3759	1.0879	1.7703	1.7703

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.459	C1	C5	H7	110.459
C1	C5	S8	110.274	H2	C1	H3	108.099
H2	C1	H4	108.099	H2	C1	C5	110.044
H3	C1	H4	108.142	H3	C1	C5	111.172
H4	C1	C5	111.172	C5	S8	C9	100.018
H6	C5	H7	108.074	H6	C5	S8	108.758
H7	C5	S8	108.758	S8	C9	H10	111.179
S8	C9	H11	111.179	S8	C9	H12	107.083
H10	C9	H11	109.727	H10	C9	H12	108.790
H11	C9	H12	108.790

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

using model chemistry: B3LYPultrafine/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	-0.055
9	C	-0.644
10	H	0.201
11	H	0.201
12	H	0.180

	x	y	z	Total
	-0.974	-1.306	0.000	1.629
CHELPG
AIM
ESP

	x	y	z
x	10.564	-1.290	0.000
y	-1.290	9.755	0.000
z	0.000	0.000	7.837

<r²>	139.495
(<r²>)^1/2	11.811

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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