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	hartrees
Energy at 0K	-537.002923
Energy at 298.15K	-537.005816
Nuclear repulsion energy	89.290507

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3391	3087	4.86
2	A'	3370	3068	3.12
3	A'	3298	3003	0.27
4	A'	1805	1643	57.98
5	A'	1521	1385	11.10
6	A'	1410	1284	13.90
7	A'	1129	1028	14.52
8	A'	762	694	49.28
9	A'	426	388	0.36
10	A"	1081	984	13.56
11	A"	1069	973	61.11
12	A"	693	631	14.60

Atom	x (Å)	y (Å)
C1	0.000	0.760
C2	1.277	1.040
Cl3	-0.619	-0.861
H4	-0.773	1.499
H5	2.031	0.277
H6	1.592	2.066

	C1	C2	Cl3	H4	H5	H6
C1		1.3078	1.7352	1.0697	2.0875	2.0592
C2	1.3078		2.6851	2.1013	1.0720	1.0730
Cl3	1.7352	2.6851		2.3658	2.8838	3.6682
H4	1.0697	2.1013	2.3658		3.0586	2.4321
H5	2.0875	1.0720	2.8838	3.0586		1.8413
H6	2.0592	1.0730	3.6682	2.4321	1.8413

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	122.293	C1	C2	H6	119.428
C2	C1	Cl3	123.246	C2	C1	H4	123.905
Cl3	C1	H4	112.850	H5	C2	H6	118.278

All results from a given calculation for C₂H₃Cl (Ethene, chloro-)

using model chemistry: HF/aug-cc-pVTZ

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	-0.274
2	C	-0.951
3	Cl	-0.225
4	H	0.521
5	H	0.511
6	H	0.419

	x	y	z	Total
	0.741	1.526	0.000	1.696
CHELPG
AIM
ESP

	x	y	z
x	6.893	1.374	0.000
y	1.374	6.336	0.000
z	0.000	0.000	4.373

<r²>	68.177
(<r²>)^1/2	8.257

All results from a given calculation for C2H3Cl (Ethene, chloro-)

using model chemistry: HF/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₂H₃Cl (Ethene, chloro-)