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	hartrees
Energy at 0K	-476.802039
Energy at 298.15K
HF Energy	-476.802039
Nuclear repulsion energy	107.858052

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3229	3229	47.54
2	A'	3201	3201	17.44
3	A'	3166	3166	28.29
4	A'	2854	2854	5.73
5	A'	1620	1620	1.91
6	A'	1613	1613	3.04
7	A'	1538	1538	1.82
8	A'	1424	1424	36.57
9	A'	1201	1201	1.91
10	A'	1053	1053	2.60
11	A'	940	940	1.78
12	A'	722	722	2.48
13	A'	326	326	2.20
14	A"	3255	3255	37.90
15	A"	3224	3224	6.78
16	A"	1610	1610	7.73
17	A"	1375	1375	0.28
18	A"	1135	1135	0.61
19	A"	847	847	2.29
20	A"	269	269	2.11
21	A"	198	198	16.92

Atom	x (Å)	y (Å)	z (Å)
C1	1.516	0.692	0.000
C2	0.000	0.823	0.000
S3	-0.756	-0.834	0.000
H4	1.973	1.674	0.000
H5	1.862	0.159	0.877
H6	1.862	0.159	-0.877
H7	-0.331	1.360	0.877
H8	-0.331	1.360	-0.877
H9	-2.030	-0.461	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5221	2.7371	1.0834	1.0830	1.0830	2.1516	2.1516	3.7286
C2	1.5221		1.8210	2.1485	2.1629	2.1629	1.0802	1.0802	2.4016
S3	2.7371	1.8210		3.7063	2.9347	2.9347	2.4001	2.4001	1.3267
H4	1.0834	2.1485	3.7063		1.7543	1.7543	2.4851	2.4851	4.5362
H5	1.0830	2.1629	2.9347	1.7543		1.7547	2.5007	3.0546	4.0375
H6	1.0830	2.1629	2.9347	1.7543	1.7547		3.0546	2.5007	4.0375
H7	2.1516	1.0802	2.4001	2.4851	2.5007	3.0546		1.7536	2.6397
H8	2.1516	1.0802	2.4001	2.4851	3.0546	2.5007	1.7536		2.6397
H9	3.7286	2.4016	1.3267	4.5362	4.0375	4.0375	2.6397	2.6397

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	109.593	C1	C2	H7	110.395
C1	C2	H8	110.395	C2	C1	H4	109.953
C2	C1	H5	111.134	C2	C1	H6	111.134
C2	S3	H9	98.225	S3	C2	H7	108.950
S3	C2	H8	108.950	H4	C1	H5	108.148
H4	C1	H6	108.148	H5	C1	H6	108.220
H7	C2	H8	108.524

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: ROHF/Def2TZVPP

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	-0.165
2	C	-0.060
3	S	-0.140
4	H	0.055
5	H	0.067
6	H	0.067
7	H	0.060
8	H	0.060
9	H	0.057

	x	y	z	Total
	0.048	1.766	0.000	1.767
CHELPG
AIM
ESP

<r²>	83.223
(<r²>)^1/2	9.123

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: ROHF/Def2TZVPP

States and conformations

All results from a given calculation for CH₃CH₂SH (ethanethiol)