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	hartrees
Energy at 0K	-476.815054
Energy at 298.15K
HF Energy	-476.815054
Nuclear repulsion energy	107.834474

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3226	3226	47.65
2	A'	3199	3199	15.96
3	A'	3164	3164	27.42
4	A'	2852	2852	4.46
5	A'	1621	1621	2.02
6	A'	1613	1613	2.95
7	A'	1538	1538	1.78
8	A'	1424	1424	36.71
9	A'	1201	1201	1.84
10	A'	1053	1053	2.78
11	A'	938	938	1.82
12	A'	721	721	2.68
13	A'	326	326	2.20
14	A"	3252	3252	34.30
15	A"	3222	3222	7.74
16	A"	1610	1610	7.56
17	A"	1375	1375	0.23
18	A"	1135	1135	0.40
19	A"	847	847	2.31
20	A"	269	269	1.77
21	A"	196	196	16.19

Atom	x (Å)	y (Å)	z (Å)
C1	1.516	0.694	0.000
C2	0.000	0.823	0.000
S3	-0.756	-0.835	0.000
H4	1.971	1.677	0.000
H5	1.863	0.162	0.877
H6	1.863	0.162	-0.877
H7	-0.332	1.359	0.876
H8	-0.332	1.359	-0.876
H9	-2.031	-0.464	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5217	2.7384	1.0830	1.0825	1.0825	2.1513	2.1513	3.7307
C2	1.5217		1.8224	2.1475	2.1623	2.1623	1.0797	1.0797	2.4042
S3	2.7384	1.8224		3.7070	2.9359	2.9359	2.4000	2.4000	1.3273
H4	1.0830	2.1475	3.7070		1.7535	1.7535	2.4847	2.4847	4.5378
H5	1.0825	2.1623	2.9359	1.7535		1.7540	2.5002	3.0538	4.0394
H6	1.0825	2.1623	2.9359	1.7535	1.7540		3.0538	2.5002	4.0394
H7	2.1513	1.0797	2.4000	2.4847	2.5002	3.0538		1.7530	2.6410
H8	2.1513	1.0797	2.4000	2.4847	3.0538	2.5002	1.7530		2.6410
H9	3.7307	2.4042	1.3273	4.5378	4.0394	4.0394	2.6410	2.6410

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	109.620	C1	C2	H7	110.433
C1	C2	H8	110.433	C2	C1	H4	109.930
C2	C1	H5	111.145	C2	C1	H6	111.145
C2	S3	H9	98.290	S3	C2	H7	108.884
S3	C2	H8	108.884	H4	C1	H5	108.145
H4	C1	H6	108.145	H5	C1	H6	108.225
H7	C2	H8	108.548

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: ROHF/cc-pVQZ

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	-0.207
2	C	-0.177
3	S	-0.087
4	H	0.081
5	H	0.081
6	H	0.081
7	H	0.097
8	H	0.097
9	H	0.034

	x	y	z	Total
	0.068	1.782	0.000	1.784
CHELPG
AIM
ESP

<r²>	83.293
(<r²>)^1/2	9.126

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: ROHF/cc-pVQZ

States and conformations

All results from a given calculation for CH₃CH₂SH (ethanethiol)