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	hartrees
Energy at 0K	-478.037536
Energy at 298.15K
HF Energy	-478.037536
Nuclear repulsion energy	107.719797

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3138	3138	23.02
2	A'	3086	3086	20.50
3	A'	3060	3060	19.98
4	A'	2761	2761	3.83
5	A'	1511	1511	2.91
6	A'	1499	1499	3.05
7	A'	1426	1426	4.05
8	A'	1306	1306	27.54
9	A'	1121	1121	1.72
10	A'	1007	1007	3.46
11	A'	868	868	1.09
12	A'	689	689	1.05
13	A'	308	308	2.07
14	A"	3147	3147	26.15
15	A"	3124	3124	1.24
16	A"	1494	1494	9.22
17	A"	1273	1273	0.55
18	A"	1051	1051	0.30
19	A"	798	798	3.43
20	A"	231	231	2.72
21	A"	174	174	14.43

Atom	x (Å)	y (Å)	z (Å)
C1	1.514	0.684	0.000
C2	0.000	0.826	0.000
S3	-0.755	-0.832	0.000
H4	1.982	1.668	0.000
H5	1.857	0.145	0.883
H6	1.857	0.145	-0.883
H7	-0.332	1.367	0.884
H8	-0.332	1.367	-0.884
H9	-2.034	-0.438	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5205	2.7291	1.0898	1.0900	1.0900	2.1574	2.1574	3.7208
C2	1.5205		1.8226	2.1535	2.1666	2.1666	1.0881	1.0881	2.3947
S3	2.7291	1.8226		3.7075	2.9260	2.9260	2.4081	2.4081	1.3381
H4	1.0898	2.1535	3.7075		1.7648	1.7648	2.4953	2.4953	4.5346
H5	1.0900	2.1666	2.9260	1.7648		1.7661	2.5072	3.0674	4.0326
H6	1.0900	2.1666	2.9260	1.7648	1.7661		3.0674	2.5072	4.0326
H7	2.1574	1.0881	2.4081	2.4953	2.5072	3.0674		1.7682	2.6337
H8	2.1574	1.0881	2.4081	2.4953	3.0674	2.5072	1.7682		2.6337
H9	3.7208	2.3947	1.3381	4.5346	4.0326	4.0326	2.6337	2.6337

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	109.103	C1	C2	H7	110.492
C1	C2	H8	110.492	C2	C1	H4	110.075
C2	C1	H5	111.110	C2	C1	H6	111.110
C2	S3	H9	97.326	S3	C2	H7	109.021
S3	C2	H8	109.021	H4	C1	H5	108.112
H4	C1	H6	108.112	H5	C1	H6	108.213
H7	C2	H8	108.681

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: wB97X-D/cc-pV(T+d)Z

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	-0.265
2	C	-0.153
3	S	-0.166
4	H	0.093
5	H	0.097
6	H	0.097
7	H	0.105
8	H	0.105
9	H	0.086

	x	y	z	Total
	0.050	1.672	0.000	1.673
CHELPG
AIM
ESP

	x	y	z
x	7.228	0.877	0.000
y	0.877	6.831	0.000
z	0.000	0.000	5.214

<r²>	82.913
(<r²>)^1/2	9.106

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: wB97X-D/cc-pV(T+d)Z

States and conformations

All results from a given calculation for CH₃CH₂SH (ethanethiol)