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	hartrees
Energy at 0K	-476.737071
Energy at 298.15K
HF Energy	-476.737071
Nuclear repulsion energy	107.575357

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3271	2800	48.18
2	A'	3244	2776	20.72
3	A'	3208	2745	31.54
4	A'	2905	2486	20.89
5	A'	1643	1406	1.41
6	A'	1635	1399	4.18
7	A'	1562	1337	2.75
8	A'	1449	1240	53.32
9	A'	1215	1040	3.71
10	A'	1065	911	2.60
11	A'	953	815	4.15
12	A'	729	624	3.19
13	A'	328	281	2.91
14	A"	3298	2823	36.79
15	A"	3270	2799	7.19
16	A"	1633	1398	7.66
17	A"	1388	1188	0.25
18	A"	1153	987	0.55
19	A"	855	732	2.00
20	A"	270	231	1.94
21	A"	199	170	22.44

Atom	x (Å)	y (Å)	z (Å)
C1	1.520	0.695	0.000
C2	0.000	0.825	0.000
S3	-0.759	-0.837	0.000
H4	1.974	1.681	0.000
H5	1.868	0.164	0.879
H6	1.868	0.164	-0.879
H7	-0.331	1.364	0.878
H8	-0.331	1.364	-0.878
H9	-2.031	-0.460	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5254	2.7461	1.0854	1.0847	1.0847	2.1547	2.1547	3.7344
C2	1.5254		1.8272	2.1519	2.1680	2.1680	1.0821	1.0821	2.4036
S3	2.7461	1.8272		3.7164	2.9456	2.9456	2.4086	2.4086	1.3273
H4	1.0854	2.1519	3.7164		1.7567	1.7567	2.4866	2.4866	4.5418
H5	1.0847	2.1680	2.9456	1.7567		1.7578	2.5055	3.0600	4.0459
H6	1.0847	2.1680	2.9456	1.7567	1.7578		3.0600	2.5055	4.0459
H7	2.1547	1.0821	2.4086	2.4866	2.5055	3.0600		1.7555	2.6441
H8	2.1547	1.0821	2.4086	2.4866	3.0600	2.5055	1.7555		2.6441
H9	3.7344	2.4036	1.3273	4.5418	4.0459	4.0459	2.6441	2.6441

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	109.665	C1	C2	H7	110.294
C1	C2	H8	110.294	C2	C1	H4	109.873
C2	C1	H5	111.209	C2	C1	H6	111.209
C2	S3	H9	98.020	S3	C2	H7	109.069
S3	C2	H8	109.069	H4	C1	H5	108.095
H4	C1	H6	108.095	H5	C1	H6	108.249
H7	C2	H8	108.417

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: ROHF/6-31+G**

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	-0.585
2	C	-0.484
3	S	-0.073
4	H	0.200
5	H	0.209
6	H	0.209
7	H	0.219
8	H	0.219
9	H	0.086

	x	y	z	Total
	-0.057	1.917	0.000	1.918
CHELPG
AIM
ESP

<r²>	83.830
(<r²>)^1/2	9.156

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: ROHF/6-31+G**

States and conformations

All results from a given calculation for CH₃CH₂SH (ethanethiol)