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	hartrees
Energy at 0K	-477.770578
Energy at 298.15K
HF Energy	-477.770578
Nuclear repulsion energy	107.038377

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3042	3019	20.38
2	A'	2987	2965	21.67
3	A'	2971	2949	18.78
4	A'	2617	2597	4.52
5	A'	1453	1442	2.73
6	A'	1436	1426	2.51
7	A'	1361	1351	4.51
8	A'	1245	1236	28.96
9	A'	1079	1071	1.16
10	A'	971	964	4.46
11	A'	830	824	0.59
12	A'	658	653	1.03
13	A'	290	288	2.02
14	A"	3051	3029	25.98
15	A"	3025	3003	0.07
16	A"	1441	1430	9.35
17	A"	1225	1216	0.59
18	A"	1006	999	0.34
19	A"	767	761	4.00
20	A"	243	241	0.59
21	A"	158	157	14.29

Atom	x (Å)	y (Å)	z (Å)
C1	1.518	0.689	0.000
C2	0.000	0.834	0.000
S3	-0.757	-0.839	0.000
H4	1.993	1.680	0.000
H5	1.865	0.145	0.889
H6	1.865	0.145	-0.889
H7	-0.337	1.378	0.892
H8	-0.337	1.378	-0.892
H9	-2.048	-0.435	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5247	2.7406	1.0990	1.0987	1.0987	2.1705	2.1705	3.7388
C2	1.5247		1.8366	2.1654	2.1780	2.1780	1.0977	1.0977	2.4093
S3	2.7406	1.8366		3.7298	2.9387	2.9387	2.4266	2.4266	1.3529
H4	1.0990	2.1654	3.7298		1.7784	1.7784	2.5135	2.5135	4.5613
H5	1.0987	2.1780	2.9387	1.7784		1.7784	2.5241	3.0890	4.0547
H6	1.0987	2.1780	2.9387	1.7784	1.7784		3.0890	2.5241	4.0547
H7	2.1705	1.0977	2.4266	2.5135	2.5241	3.0890		1.7832	2.6474
H8	2.1705	1.0977	2.4266	2.5135	3.0890	2.5241	1.7832		2.6474
H9	3.7388	2.4093	1.3529	4.5613	4.0547	4.0547	2.6474	2.6474

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.892	C1	C2	H7	110.671
C1	C2	H8	110.671	C2	C1	H4	110.185
C2	C1	H5	111.207	C2	C1	H6	111.207
C2	S3	H9	96.950	S3	C2	H7	108.968
S3	C2	H8	108.968	H4	C1	H5	108.032
H4	C1	H6	108.032	H5	C1	H6	108.055
H7	C2	H8	108.634

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: PBEPBE/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	-0.287
2	C	-0.157
3	S	-0.157
4	H	0.100
5	H	0.106
6	H	0.106
7	H	0.106
8	H	0.106
9	H	0.077

	x	y	z	Total
	0.073	1.610	0.000	1.611
CHELPG
AIM
ESP

	x	y	z
x	7.619	0.946	0.000
y	0.946	7.100	0.000
z	0.000	0.000	5.389

<r²>	83.806
(<r²>)^1/2	9.155

All results from a given calculation for CH3CH2SH (ethanethiol)

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

States and conformations

All results from a given calculation for CH₃CH₂SH (ethanethiol)