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	hartrees
Energy at 0K	-476.772259
Energy at 298.15K
HF Energy	-476.772259
Nuclear repulsion energy	107.581603

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3250	2781	61.10
2	A'	3224	2759	20.88
3	A'	3187	2727	33.45
4	A'	2827	2419	16.91
5	A'	1637	1401	1.55
6	A'	1629	1394	3.48
7	A'	1552	1328	2.40
8	A'	1444	1236	58.66
9	A'	1211	1036	3.16
10	A'	1059	906	2.63
11	A'	946	809	3.55
12	A'	721	617	3.76
13	A'	327	280	2.51
14	A"	3280	2806	50.89
15	A"	3249	2780	9.22
16	A"	1628	1393	8.00
17	A"	1389	1188	1.10
18	A"	1150	984	2.23
19	A"	853	730	4.19
20	A"	272	232	2.34
21	A"	200	171	23.51

Atom	x (Å)	y (Å)	z (Å)
C1	1.518	0.698	0.000
C2	0.000	0.825	0.000
S3	-0.757	-0.839	0.000
H4	1.973	1.683	0.000
H5	1.868	0.167	0.878
H6	1.868	0.167	-0.878
H7	-0.333	1.362	0.878
H8	-0.333	1.362	-0.878
H9	-2.034	-0.459	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5232	2.7453	1.0848	1.0840	1.0840	2.1537	2.1537	3.7350
C2	1.5232		1.8283	2.1508	2.1665	2.1665	1.0813	1.0813	2.4052
S3	2.7453	1.8283		3.7161	2.9453	2.9453	2.4068	2.4068	1.3317
H4	1.0848	2.1508	3.7161		1.7545	1.7545	2.4882	2.4882	4.5427
H5	1.0840	2.1665	2.9453	1.7545		1.7558	2.5049	3.0588	4.0480
H6	1.0840	2.1665	2.9453	1.7545	1.7558		3.0588	2.5049	4.0480
H7	2.1537	1.0813	2.4068	2.4882	2.5049	3.0588		1.7550	2.6412
H8	2.1537	1.0813	2.4068	2.4882	3.0588	2.5049	1.7550		2.6412
H9	3.7350	2.4052	1.3317	4.5427	4.0480	4.0480	2.6412	2.6412

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	109.660	C1	C2	H7	110.420
C1	C2	H8	110.420	C2	C1	H4	109.986
C2	C1	H5	111.288	C2	C1	H6	111.288
C2	S3	H9	97.894	S3	C2	H7	108.902
S3	C2	H8	108.902	H4	C1	H5	107.993
H4	C1	H6	107.993	H5	C1	H6	108.170
H7	C2	H8	108.498

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: ROHF/6-311G*

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	-0.624
2	C	-0.534
3	S	-0.117
4	H	0.218
5	H	0.225
6	H	0.225
7	H	0.237
8	H	0.237
9	H	0.134

	x	y	z	Total
	-0.050	1.923	0.000	1.924
CHELPG
AIM
ESP

<r²>	83.839
(<r²>)^1/2	9.156

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: ROHF/6-311G*

States and conformations

All results from a given calculation for CH₃CH₂SH (ethanethiol)