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	hartrees
Energy at 0K	-535.555477
Energy at 298.15K	-535.558178
Nuclear repulsion energy	86.386859

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3277	3162	2.74
2	A'	3258	3143	0.20
3	A'	3172	3061	0.40
4	A'	1692	1632	47.45
5	A'	1460	1409	7.49
6	A'	1305	1259	27.06
7	A'	1060	1023	15.32
8	A'	625	603	45.65
9	A'	386	373	0.95
10	A"	981	946	85.82
11	A"	972	938	11.87
12	A"	630	608	14.89

Atom	x (Å)	y (Å)
C1	0.000	0.825
C2	1.293	1.085
Cl3	-0.625	-0.907
H4	-0.811	1.536
H5	2.041	0.302
H6	1.637	2.114

	C1	C2	Cl3	H4	H5	H6
C1		1.3185	1.8412	1.0790	2.1073	2.0836
C2	1.3185		2.7646	2.1521	1.0829	1.0854
Cl3	1.8412	2.7646		2.4503	2.9276	3.7738
H4	1.0790	2.1521	2.4503		3.1083	2.5158
H5	2.1073	1.0829	2.9276	3.1083		1.8562
H6	2.0836	1.0854	3.7738	2.5158	1.8562

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	122.381	C1	C2	H6	119.859
C2	C1	Cl3	121.193	C2	C1	H4	127.414
Cl3	C1	H4	111.393	H5	C2	H6	117.760

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

using model chemistry: B3LYP/3-21G

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	ESP
1	C	-0.379	-0.094
2	C	-0.344	-0.375
3	Cl	0.025	-0.140
4	H	0.253	0.200
5	H	0.226	0.218
6	H	0.218	0.190

	x	y	z	Total
	0.959	1.957	0.000	2.179
CHELPG
AIM
ESP	0.947	2.005	0.000	2.218

	x	y	z
x	5.129	1.582	-0.000
y	1.582	5.361	0.000
z	-0.000	0.000	1.308

<r²>	71.502
(<r²>)^1/2	8.456

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

using model chemistry: B3LYP/3-21G

States and conformations

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