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	hartrees
Energy at 0K	-474.347255
Energy at 298.15K
HF Energy	-474.347255
Nuclear repulsion energy	105.767468

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3276	2971	35.87
2	A'	3261	2958	0.21
3	A'	3207	2909	19.36
4	A'	2622	2378	34.01
5	A'	1672	1517	4.29
6	A'	1645	1492	6.55
7	A'	1581	1434	7.67
8	A'	1432	1299	52.85
9	A'	1204	1092	4.16
10	A'	1039	942	8.07
11	A'	907	823	6.01
12	A'	659	597	7.82
13	A'	328	298	4.77
14	A"	3333	3023	14.66
15	A"	3278	2973	10.28
16	A"	1667	1512	9.40
17	A"	1407	1276	0.64
18	A"	1149	1042	0.14
19	A"	864	784	5.61
20	A"	261	236	1.12
21	A"	180	163	32.16

Atom	x (Å)	y (Å)	z (Å)
C1	1.526	0.733	0.000
C2	0.000	0.870	0.000
S3	-0.756	-0.874	0.000
H4	1.981	1.718	0.000
H5	1.862	0.199	0.879
H6	1.862	0.199	-0.879
H7	-0.348	1.381	0.883
H8	-0.348	1.381	-0.883
H9	-2.062	-0.519	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5317	2.7911	1.0844	1.0826	1.0826	2.1698	2.1698	3.8000
C2	1.5317		1.9006	2.1548	2.1655	2.1655	1.0780	1.0780	2.4863
S3	2.7911	1.9006		3.7694	2.9628	2.9628	2.4555	2.4555	1.3530
H4	1.0844	2.1548	3.7694		1.7589	1.7589	2.5134	2.5134	4.6206
H5	1.0826	2.1655	2.9628	1.7589		1.7588	2.5055	3.0635	4.0847
H6	1.0826	2.1655	2.9628	1.7589	1.7588		3.0635	2.5055	4.0847
H7	2.1698	1.0780	2.4555	2.5134	2.5055	3.0635		1.7669	2.7072
H8	2.1698	1.0780	2.4555	2.5134	3.0635	2.5055	1.7669		2.7072
H9	3.8000	2.4863	1.3530	4.6206	4.0847	4.0847	2.7072	2.7072

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.335	C1	C2	H7	111.307
C1	C2	H8	111.307	C2	C1	H4	109.727
C2	C1	H5	110.685	C2	C1	H6	110.685
C2	S3	H9	98.254	S3	C2	H7	107.836
S3	C2	H8	107.836	H4	C1	H5	108.519
H4	C1	H6	108.519	H5	C1	H6	108.646
H7	C2	H8	110.075

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: ROHF/3-21G

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	-0.596
2	C	-0.659
3	S	0.016
4	H	0.219
5	H	0.227
6	H	0.227
7	H	0.251
8	H	0.251
9	H	0.064

	x	y	z	Total
	-0.080	2.191	0.000	2.192
CHELPG
AIM
ESP

<r²>	86.192
(<r²>)^1/2	9.284

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: ROHF/3-21G

States and conformations

All results from a given calculation for CH₃CH₂SH (ethanethiol)