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	hartrees
Energy at 0K	-478.005461
Energy at 298.15K
HF Energy	-478.005461
Nuclear repulsion energy	106.246174

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3018	3005	28.62
2	A'	2981	2969	19.96
3	A'	2962	2950	22.26
4	A'	2586	2575	7.46
5	A'	1471	1465	2.04
6	A'	1455	1449	2.21
7	A'	1381	1375	2.58
8	A'	1259	1254	33.78
9	A'	1076	1072	1.06
10	A'	956	952	4.64
11	A'	829	826	0.62
12	A'	623	621	1.82
13	A'	291	290	2.04
14	A"	3035	3022	33.17
15	A"	3011	2998	0.49
16	A"	1460	1454	7.84
17	A"	1237	1232	0.43
18	A"	1013	1009	0.41
19	A"	774	771	3.35
20	A"	240	239	0.50
21	A"	156	155	12.76

Atom	x (Å)	y (Å)	z (Å)
C1	1.528	0.714	0.000
C2	0.000	0.841	0.000
S3	-0.761	-0.856	0.000
H4	1.987	1.710	0.000
H5	1.883	0.177	0.888
H6	1.883	0.177	-0.888
H7	-0.344	1.378	0.890
H8	-0.344	1.378	-0.890
H9	-2.053	-0.454	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5332	2.7757	1.0974	1.0966	1.0966	2.1766	2.1766	3.7661
C2	1.5332		1.8603	2.1691	2.1852	2.1852	1.0947	1.0947	2.4270
S3	2.7757	1.8603		3.7605	2.9744	2.9744	2.4408	2.4408	1.3526
H4	1.0974	2.1691	3.7605		1.7749	1.7749	2.5176	2.5176	4.5832
H5	1.0966	2.1852	2.9744	1.7749		1.7760	2.5302	3.0923	4.0834
H6	1.0966	2.1852	2.9744	1.7749	1.7760		3.0923	2.5302	4.0834
H7	2.1766	1.0947	2.4408	2.5176	2.5302	3.0923		1.7797	2.6583
H8	2.1766	1.0947	2.4408	2.5176	3.0923	2.5302	1.7797		2.6583
H9	3.7661	2.4270	1.3526	4.5832	4.0834	4.0834	2.6583	2.6583

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	109.383	C1	C2	H7	110.735
C1	C2	H8	110.735	C2	C1	H4	109.983
C2	C1	H5	111.300	C2	C1	H6	111.300
C2	S3	H9	96.852	S3	C2	H7	108.589
S3	C2	H8	108.589	H4	C1	H5	107.992
H4	C1	H6	107.992	H5	C1	H6	108.148
H7	C2	H8	108.755

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: BLYP/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	-0.271
2	C	-0.146
3	S	-0.142
4	H	0.094
5	H	0.098
6	H	0.098
7	H	0.102
8	H	0.102
9	H	0.064

	x	y	z	Total
	0.093	1.595	0.000	1.597
CHELPG
AIM
ESP

	x	y	z
x	7.656	0.992	0.000
y	0.992	7.185	0.000
z	0.000	0.000	5.392

<r²>	85.267
(<r²>)^1/2	9.234

All results from a given calculation for CH3CH2SH (ethanethiol)

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

States and conformations

All results from a given calculation for CH₃CH₂SH (ethanethiol)