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	hartrees
Energy at 0K	-515.795136
Energy at 298.15K	-515.803705
Nuclear repulsion energy	169.524369

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3277	2967	11.67
2	A'	3242	2935	36.96
3	A'	3187	2886	28.02
4	A'	3182	2881	32.92
5	A'	3173	2873	34.00
6	A'	1621	1468	1.05
7	A'	1612	1459	1.09
8	A'	1604	1452	9.65
9	A'	1536	1391	0.96
10	A'	1484	1344	6.01
11	A'	1422	1287	37.31
12	A'	1176	1064	2.75
13	A'	1055	956	0.44
14	A'	1048	949	5.82
15	A'	791	717	2.03
16	A'	735	665	1.75
17	A'	371	336	0.93
18	A'	212	192	0.65
19	A"	3264	2955	11.60
20	A"	3255	2947	50.74
21	A"	3227	2922	2.93
22	A"	1611	1459	5.91
23	A"	1589	1439	5.70
24	A"	1372	1242	0.00
25	A"	1134	1027	0.09
26	A"	1051	951	1.64
27	A"	845	766	2.33
28	A"	259	234	0.20
29	A"	189	171	0.32
30	A"	87	78	0.66

Atom	x (Å)	y (Å)	z (Å)
C1	1.708	-1.347	0.000
H2	1.835	-2.425	0.000
H3	2.203	-0.947	0.879
H4	2.203	-0.947	-0.879
C5	0.224	-0.995	0.000
H6	-0.261	-1.408	-0.878
H7	-0.261	-1.408	0.878
S8	0.000	0.805	0.000
C9	-1.802	0.909	0.000
H10	-2.219	0.446	-0.886
H11	-2.219	0.446	0.886
H12	-2.062	1.960	0.000

	C1	H2	H3	H4	C5	H6	H7	S8	C9	H10	H11	H12
C1		1.0857	1.0850	1.0850	1.5252	2.1571	2.1571	2.7472	4.1728	4.4068	4.4068	5.0152
H2	1.0857		1.7581	1.7581	2.1540	2.4900	2.4900	3.7148	4.9343	5.0459	5.0459	5.8668
H3	1.0850	1.7581		1.7578	2.1663	3.0616	2.5074	2.9493	4.5017	4.9611	4.6367	5.2368
H4	1.0850	1.7581	1.7578		2.1663	2.5074	3.0616	2.9493	4.5017	4.6367	4.9611	5.2368
C5	1.5252	2.1540	2.1663	2.1663		1.0845	1.0845	1.8141	2.7809	2.9714	2.9714	3.7367
H6	2.1571	2.4900	3.0616	2.5074	1.0845		1.7555	2.3948	2.9179	2.6959	3.2215	3.9190
H7	2.1571	2.4900	2.5074	3.0616	1.0845	1.7555		2.3948	2.9179	3.2215	2.6959	3.9190
S8	2.7472	3.7148	2.9493	2.9493	1.8141	2.3948	2.3948		1.8052	2.4161	2.4161	2.3639
C9	4.1728	4.9343	4.5017	4.5017	2.7809	2.9179	2.9179	1.8052		1.0833	1.0833	1.0826
H10	4.4068	5.0459	4.9611	4.6367	2.9714	2.6959	3.2215	2.4161	1.0833		1.7716	1.7616
H11	4.4068	5.0459	4.6367	4.9611	2.9714	3.2215	2.6959	2.4161	1.0833	1.7716		1.7616
H12	5.0152	5.8668	5.2368	5.2368	3.7367	3.9190	3.9190	2.3639	1.0826	1.7616	1.7616

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.355	C1	C5	H7	110.355
C1	C5	S8	110.411	H2	C1	H3	108.183
H2	C1	H4	108.183	H2	C1	C5	110.034
H3	C1	H4	108.208	H3	C1	C5	111.066
H4	C1	C5	111.066	C5	S8	C9	100.411
H6	C5	H7	108.062	H6	C5	S8	108.799
H7	C5	S8	108.799	S8	C9	H10	111.062
S8	C9	H11	111.062	S8	C9	H12	107.221
H10	C9	H11	109.710	H10	C9	H12	108.852
H11	C9	H12	108.852

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

using model chemistry: HF/6-31G(2df,p)

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	-0.419
2	H	0.141
3	H	0.151
4	H	0.151
5	C	-0.257
6	H	0.144
7	H	0.144
8	S	-0.086
9	C	-0.449
10	H	0.156
11	H	0.156
12	H	0.168

	x	y	z	Total
	-1.092	-1.404	0.000	1.779
CHELPG
AIM
ESP

	x	y	z
x	8.305	-1.146	0.000
y	-1.146	7.903	0.000
z	0.000	0.000	6.138

<r²>	138.182
(<r²>)^1/2	11.755

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

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