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	hartrees
Energy at 0K	-476.667598
Energy at 298.15K
HF Energy	-476.667598
Nuclear repulsion energy	105.960947

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3272	2930	48.74
2	A'	3257	2916	4.83
3	A'	3198	2864	28.11
4	A'	2682	2402	51.83
5	A'	1659	1485	4.48
6	A'	1648	1476	5.36
7	A'	1586	1420	6.18
8	A'	1450	1299	59.38
9	A'	1215	1088	3.48
10	A'	1079	966	7.27
11	A'	907	812	7.56
12	A'	667	597	8.15
13	A'	326	292	4.99
14	A"	3326	2978	24.60
15	A"	3279	2936	13.31
16	A"	1651	1478	9.62
17	A"	1405	1258	0.48
18	A"	1163	1041	0.01
19	A"	876	785	4.67
20	A"	256	230	1.27
21	A"	174	156	32.40

Atom	x (Å)	y (Å)	z (Å)
C1	1.518	0.747	0.000
C2	0.000	0.860	0.000
S3	-0.752	-0.877	0.000
H4	1.960	1.737	0.000
H5	1.872	0.220	0.877
H6	1.872	0.220	-0.877
H7	-0.355	1.373	0.880
H8	-0.355	1.373	-0.880
H9	-2.062	-0.531	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5219	2.7914	1.0844	1.0826	1.0826	2.1614	2.1614	3.8015
C2	1.5219		1.8928	2.1472	2.1637	2.1637	1.0787	1.0787	2.4875
S3	2.7914	1.8928		3.7671	2.9766	2.9766	2.4488	2.4488	1.3548
H4	1.0844	2.1472	3.7671		1.7545	1.7545	2.5024	2.5024	4.6177
H5	1.0826	2.1637	2.9766	1.7545		1.7543	2.5071	3.0614	4.1002
H6	1.0826	2.1637	2.9766	1.7545	1.7543		3.0614	2.5071	4.1002
H7	2.1614	1.0787	2.4488	2.5024	2.5071	3.0614		1.7595	2.7052
H8	2.1614	1.0787	2.4488	2.5024	3.0614	2.5071	1.7595		2.7052
H9	3.8015	2.4875	1.3548	4.6177	4.1002	4.1002	2.7052	2.7052

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	109.183	C1	C2	H7	111.286
C1	C2	H8	111.286	C2	C1	H4	109.808
C2	C1	H5	111.225	C2	C1	H6	111.225
C2	S3	H9	98.635	S3	C2	H7	107.836
S3	C2	H8	107.836	H4	C1	H5	108.120
H4	C1	H6	108.120	H5	C1	H6	108.234
H7	C2	H8	109.291

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: ROHF/6-31G

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	-0.455
2	C	-0.527
3	S	0.024
4	H	0.168
5	H	0.178
6	H	0.178
7	H	0.198
8	H	0.198
9	H	0.038

	x	y	z	Total
	-0.107	2.269	0.000	2.272
CHELPG
AIM
ESP

<r²>	86.056
(<r²>)^1/2	9.277

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: ROHF/6-31G

States and conformations

All results from a given calculation for CH₃CH₂SH (ethanethiol)