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	hartrees
Energy at 0K	-476.770223
Energy at 298.15K
HF Energy	-476.770223
Nuclear repulsion energy	107.218146

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3243	3243	44.92
2	A'	3213	3213	19.73
3	A'	3172	3172	28.52
4	A'	2849	2849	4.89
5	A'	1597	1597	1.97
6	A'	1591	1591	2.56
7	A'	1519	1519	2.60
8	A'	1408	1408	39.61
9	A'	1193	1193	1.67
10	A'	1057	1057	3.33
11	A'	927	927	1.78
12	A'	714	714	3.69
13	A'	327	327	2.47
14	A"	3274	3274	31.05
15	A"	3242	3242	9.89
16	A"	1586	1586	7.79
17	A"	1363	1363	0.22
18	A"	1124	1124	0.35
19	A"	838	838	2.23
20	A"	271	271	1.21
21	A"	189	189	17.12

Atom	x (Å)	y (Å)	z (Å)
C1	1.519	0.704	0.000
C2	0.000	0.829	0.000
S3	-0.757	-0.843	0.000
H4	1.970	1.697	0.000
H5	1.870	0.171	0.884
H6	1.870	0.171	-0.884
H7	-0.337	1.365	0.884
H8	-0.337	1.365	-0.884
H9	-2.042	-0.469	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5243	2.7521	1.0907	1.0900	1.0900	2.1592	2.1592	3.7498
C2	1.5243		1.8356	2.1531	2.1702	2.1702	1.0873	1.0873	2.4201
S3	2.7521	1.8356		3.7270	2.9510	2.9510	2.4153	2.4153	1.3389
H4	1.0907	2.1531	3.7270		1.7663	1.7663	2.4928	2.4928	4.5601
H5	1.0900	2.1702	2.9510	1.7663		1.7680	2.5084	3.0690	4.0614
H6	1.0900	2.1702	2.9510	1.7663	1.7680		3.0690	2.5084	4.0614
H7	2.1592	1.0873	2.4153	2.4928	2.5084	3.0690		1.7685	2.6561
H8	2.1592	1.0873	2.4153	2.4928	3.0690	2.5084	1.7685		2.6561
H9	3.7498	2.4201	1.3389	4.5601	4.0614	4.0614	2.6561	2.6561

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	109.643	C1	C2	H7	110.421
C1	C2	H8	110.421	C2	C1	H4	109.728
C2	C1	H5	111.131	C2	C1	H6	111.131
C2	S3	H9	98.126	S3	C2	H7	108.737
S3	C2	H8	108.737	H4	C1	H5	108.185
H4	C1	H6	108.185	H5	C1	H6	108.382
H7	C2	H8	108.839

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: ROHF/aug-cc-pVDZ

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	0.309
2	C	-0.141
3	S	0.154
4	H	-0.052
5	H	-0.059
6	H	-0.059
7	H	-0.115
8	H	-0.115
9	H	0.078

	x	y	z	Total
	0.075	1.840	0.000	1.841
CHELPG
AIM
ESP

<r²>	84.113
(<r²>)^1/2	9.171

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: ROHF/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH₂SH (ethanethiol)