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	hartrees
Energy at 0K	-637.512463
Energy at 298.15K	-637.514529
HF Energy	-637.512463
Nuclear repulsion energy	139.531939

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3232	3113	7.08
2	A'	3222	3104	6.36
3	A'	1702	1640	21.80
4	A'	1331	1282	0.60
5	A'	1246	1200	1.92
6	A'	1129	1088	193.88
7	A'	864	832	63.80
8	A'	446	429	1.62
9	A'	273	263	6.50
10	A"	927	893	64.67
11	A"	810	781	10.01
12	A"	270	260	1.40

Atom	x (Å)	y (Å)
C1	0.000	0.475
C2	1.033	-0.349
Cl3	-1.641	-0.123
F4	2.290	0.135
H5	0.098	1.550
H6	0.989	-1.429

	C1	C2	Cl3	F4	H5	H6
C1		1.3208	1.7466	2.3155	1.0795	2.1453
C2	1.3208		2.6832	1.3473	2.1162	1.0811
Cl3	1.7466	2.6832		3.9398	2.4130	2.9364
F4	2.3155	1.3473	3.9398		2.6096	2.0341
H5	1.0795	2.1162	2.4130	2.6096		3.1092
H6	2.1453	1.0811	2.9364	2.0341	3.1092

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	120.410	C1	C2	H6	126.260
C2	C1	Cl3	121.410	C2	C1	H5	123.371
Cl3	C1	H5	115.219	F4	C2	H6	113.331

All results from a given calculation for CHFCHCl ((E)-1-chloro-2-fluoroethene)

using model chemistry: B3LYPultrafine/TZVP

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	-0.144
2	C	0.089
3	Cl	-0.067
4	F	-0.193
5	H	0.190
6	H	0.124

	x	y	z	Total
	-0.046	-0.192	0.000	0.197
CHELPG
AIM
ESP

	x	y	z
x	7.510	-0.298	0.000
y	-0.298	4.537	0.000
z	0.000	0.000	3.129

<r²>	126.229
(<r²>)^1/2	11.235