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	hartrees
Energy at 0K	-477.579093
Energy at 298.15K
HF Energy	-476.798852
Nuclear repulsion energy	107.989072

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3172	3172	20.04
2	A'	3120	3120	16.45
3	A'	3092	3092	16.93
4	A'	2746	2746	2.36
5	A'	1534	1534	2.86
6	A'	1523	1523	3.12
7	A'	1443	1443	3.28
8	A'	1329	1329	26.61
9	A'	1137	1137	1.39
10	A'	1022	1022	2.47
11	A'	886	886	1.33
12	A'	708	708	0.75
13	A'	310	310	1.69
14	A"	3184	3184	18.84
15	A"	3160	3160	1.38
16	A"	1525	1525	9.00
17	A"	1292	1292	0.35
18	A"	1069	1069	0.45
19	A"	801	801	2.80
20	A"	260	260	1.31
21	A"	182	182	12.98

Atom	x (Å)	y (Å)	z (Å)
C1	1.512	0.674	0.000
C2	0.000	0.827	0.000
S3	-0.755	-0.827	0.000
H4	1.989	1.651	0.000
H5	1.848	0.132	0.881
H6	1.848	0.132	-0.881
H7	-0.327	1.369	0.882
H8	-0.327	1.369	-0.882
H9	-2.029	-0.430	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5200	2.7184	1.0872	1.0875	1.0875	2.1549	2.1549	3.7097
C2	1.5200		1.8179	2.1525	2.1625	2.1625	1.0857	1.0857	2.3875
S3	2.7184	1.8179		3.6966	2.9104	2.9104	2.4044	2.4044	1.3350
H4	1.0872	2.1525	3.6966		1.7617	1.7617	2.4940	2.4940	4.5251
H5	1.0875	2.1625	2.9104	1.7617		1.7616	2.5024	3.0612	4.0162
H6	1.0875	2.1625	2.9104	1.7617	1.7616		3.0612	2.5024	4.0162
H7	2.1549	1.0857	2.4044	2.4940	2.5024	3.0612		1.7650	2.6294
H8	2.1549	1.0857	2.4044	2.4940	3.0612	2.5024	1.7650		2.6294
H9	3.7097	2.3875	1.3350	4.5251	4.0162	4.0162	2.6294	2.6294

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.731	C1	C2	H7	110.481
C1	C2	H8	110.481	C2	C1	H4	110.193
C2	C1	H5	110.976	C2	C1	H6	110.976
C2	S3	H9	97.255	S3	C2	H7	109.188
S3	C2	H8	109.188	H4	C1	H5	108.209
H4	C1	H6	108.209	H5	C1	H6	108.179
H7	C2	H8	108.747

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: MP3=FULL/6-311+G(3df,2p)

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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All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: MP3=FULL/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃CH₂SH (ethanethiol)