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	hartrees
Energy at 0K	-476.789127
Energy at 298.15K
HF Energy	-476.789127
Nuclear repulsion energy	107.452576

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3236	3236	51.21
2	A'	3212	3212	17.06
3	A'	3172	3172	29.19
4	A'	2846	2846	10.11
5	A'	1624	1624	1.78
6	A'	1617	1617	2.73
7	A'	1542	1542	2.21
8	A'	1429	1429	48.81
9	A'	1202	1202	2.24
10	A'	1053	1053	2.48
11	A'	937	937	2.94
12	A'	719	719	3.59
13	A'	326	326	2.69
14	A"	3268	3268	38.69
15	A"	3236	3236	9.25
16	A"	1612	1612	8.10
17	A"	1377	1377	0.49
18	A"	1137	1137	0.75
19	A"	850	850	2.01
20	A"	270	270	2.18
21	A"	202	202	22.16

Atom	x (Å)	y (Å)	z (Å)
C1	1.517	0.703	0.000
C2	0.000	0.829	0.000
S3	-0.756	-0.843	0.000
H4	1.968	1.689	0.000
H5	1.865	0.172	0.878
H6	1.865	0.172	-0.878
H7	-0.334	1.363	0.878
H8	-0.334	1.363	-0.878
H9	-2.037	-0.468	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5222	2.7485	1.0845	1.0837	1.0837	2.1529	2.1529	3.7415
C2	1.5222		1.8345	2.1480	2.1638	2.1638	1.0808	1.0808	2.4147
S3	2.7485	1.8345		3.7189	2.9448	2.9448	2.4110	2.4110	1.3341
H4	1.0845	2.1480	3.7189		1.7557	1.7557	2.4861	2.4861	4.5490
H5	1.0837	2.1638	2.9448	1.7557		1.7568	2.5014	3.0565	4.0503
H6	1.0837	2.1638	2.9448	1.7557	1.7568		3.0565	2.5014	4.0503
H7	2.1529	1.0808	2.4110	2.4861	2.5014	3.0565		1.7562	2.6499
H8	2.1529	1.0808	2.4110	2.4861	3.0565	2.5014	1.7562		2.6499
H9	3.7415	2.4147	1.3341	4.5490	4.0503	4.0503	2.6499	2.6499

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	109.577	C1	C2	H7	110.449
C1	C2	H8	110.449	C2	C1	H4	109.844
C2	C1	H5	111.151	C2	C1	H6	111.151
C2	S3	H9	98.046	S3	C2	H7	108.825
S3	C2	H8	108.825	H4	C1	H5	108.148
H4	C1	H6	108.148	H5	C1	H6	108.295
H7	C2	H8	108.675

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: ROHF/TZVP

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	-0.241
2	C	-0.120
3	S	-0.147
4	H	0.088
5	H	0.089
6	H	0.089
7	H	0.093
8	H	0.093
9	H	0.056

	x	y	z	Total
	-0.035	1.867	0.000	1.867
CHELPG
AIM
ESP

<r²>	83.772
(<r²>)^1/2	9.153

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: ROHF/TZVP

States and conformations

All results from a given calculation for CH₃CH₂SH (ethanethiol)