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	hartrees
Energy at 0K	-478.053467
Energy at 298.15K
HF Energy	-478.053467
Nuclear repulsion energy	108.115047

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3136	3002	22.00
2	A'	3084	2952	20.49
3	A'	3061	2930	19.60
4	A'	2716	2600	3.67
5	A'	1503	1439	2.60
6	A'	1489	1426	2.76
7	A'	1411	1351	4.11
8	A'	1296	1240	27.95
9	A'	1118	1070	1.53
10	A'	1005	962	3.49
11	A'	861	825	0.86
12	A'	692	663	0.97
13	A'	294	282	1.98
14	A"	3148	3014	26.09
15	A"	3124	2990	0.20
16	A"	1492	1429	9.15
17	A"	1268	1214	0.52
18	A"	1043	999	0.35
19	A"	788	754	3.48
20	A"	249	238	0.79
21	A"	168	161	15.16

Atom	x (Å)	y (Å)	z (Å)
C1	1.507	0.675	0.000
C2	0.000	0.826	0.000
S3	-0.752	-0.827	0.000
H4	1.984	1.653	0.000
H5	1.845	0.133	0.881
H6	1.845	0.133	-0.881
H7	-0.330	1.367	0.883
H8	-0.330	1.367	-0.883
H9	-2.029	-0.430	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5146	2.7125	1.0881	1.0879	1.0879	2.1525	2.1525	3.7048
C2	1.5146		1.8160	2.1496	2.1591	2.1591	1.0865	1.0865	2.3867
S3	2.7125	1.8160		3.6926	2.9056	2.9056	2.4020	2.4020	1.3375
H4	1.0881	2.1496	3.6926		1.7619	1.7619	2.4935	2.4935	4.5219
H5	1.0879	2.1591	2.9056	1.7619		1.7613	2.5012	3.0602	4.0132
H6	1.0879	2.1591	2.9056	1.7619	1.7613		3.0602	2.5012	4.0132
H7	2.1525	1.0865	2.4020	2.4935	2.5012	3.0602		1.7652	2.6260
H8	2.1525	1.0865	2.4020	2.4935	3.0602	2.5012	1.7652		2.6260
H9	3.7048	2.3867	1.3375	4.5219	4.0132	4.0132	2.6260	2.6260

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.724	C1	C2	H7	110.615
C1	C2	H8	110.615	C2	C1	H4	110.288
C2	C1	H5	111.054	C2	C1	H6	111.054
C2	S3	H9	97.207	S3	C2	H7	109.105
S3	C2	H8	109.105	H4	C1	H5	108.122
H4	C1	H6	108.122	H5	C1	H6	108.089
H7	C2	H8	108.648

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: B1B95/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	-0.353
2	C	-0.200
3	S	-0.181
4	H	0.120
5	H	0.127
6	H	0.127
7	H	0.131
8	H	0.131
9	H	0.098

	x	y	z	Total
	0.064	1.624	0.000	1.625
CHELPG
AIM
ESP

	x	y	z
x	7.276	0.890	0.000
y	0.890	6.825	0.000
z	0.000	0.000	5.205

<r²>	82.299
(<r²>)^1/2	9.072

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: B1B95/cc-pV(T+d)Z

States and conformations

All results from a given calculation for CH₃CH₂SH (ethanethiol)