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	hartrees
Energy at 0K	-478.065128
Energy at 298.15K
HF Energy	-478.065128
Nuclear repulsion energy	107.881008

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3131	2999	20.96
2	A'	3079	2949	20.19
3	A'	3057	2928	18.68
4	A'	2713	2599	3.30
5	A'	1504	1441	2.82
6	A'	1490	1428	2.89
7	A'	1414	1355	4.44
8	A'	1301	1246	27.98
9	A'	1121	1074	1.56
10	A'	1007	964	3.69
11	A'	866	830	0.89
12	A'	692	663	0.92
13	A'	301	288	2.04
14	A"	3143	3011	24.89
15	A"	3118	2987	0.11
16	A"	1493	1430	9.33
17	A"	1272	1218	0.60
18	A"	1047	1003	0.32
19	A"	792	758	3.79
20	A"	249	239	0.97
21	A"	173	166	15.55

Atom	x (Å)	y (Å)	z (Å)
C1	1.510	0.681	0.000
C2	0.000	0.826	0.000
S3	-0.753	-0.830	0.000
H4	1.982	1.663	0.000
H5	1.852	0.140	0.882
H6	1.852	0.140	-0.882
H7	-0.332	1.368	0.884
H8	-0.332	1.368	-0.884
H9	-2.033	-0.436	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5166	2.7208	1.0902	1.0900	1.0900	2.1555	2.1555	3.7148
C2	1.5166		1.8197	2.1516	2.1635	2.1635	1.0886	1.0886	2.3932
S3	2.7208	1.8197		3.7011	2.9170	2.9170	2.4062	2.4062	1.3400
H4	1.0902	2.1516	3.7011		1.7647	1.7647	2.4951	2.4951	4.5310
H5	1.0900	2.1635	2.9170	1.7647		1.7646	2.5059	3.0659	4.0263
H6	1.0900	2.1635	2.9170	1.7647	1.7646		3.0659	2.5059	4.0263
H7	2.1555	1.0886	2.4062	2.4951	2.5059	3.0659		1.7681	2.6320
H8	2.1555	1.0886	2.4062	2.4951	3.0659	2.5059	1.7681		2.6320
H9	3.7148	2.3932	1.3400	4.5310	4.0263	4.0263	2.6320	2.6320

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.936	C1	C2	H7	110.584
C1	C2	H8	110.584	C2	C1	H4	110.181
C2	C1	H5	111.141	C2	C1	H6	111.141
C2	S3	H9	97.309	S3	C2	H7	109.055
S3	C2	H8	109.055	H4	C1	H5	108.087
H4	C1	H6	108.087	H5	C1	H6	108.089
H7	C2	H8	108.596

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: mPW1PW91/cc-pV(T+d)Z

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	-0.260
2	C	-0.143
3	S	-0.163
4	H	0.091
5	H	0.098
6	H	0.098
7	H	0.101
8	H	0.101
9	H	0.078

	x	y	z	Total
	0.060	1.651	0.000	1.652
CHELPG
AIM
ESP

	x	y	z
x	7.272	0.895	0.000
y	0.895	6.835	0.000
z	0.000	0.000	5.209

<r²>	82.635
(<r²>)^1/2	9.090

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: mPW1PW91/cc-pV(T+d)Z

States and conformations

All results from a given calculation for CH₃CH₂SH (ethanethiol)