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	hartrees
Energy at 0K	-637.130385
Energy at 298.15K	-637.132381
HF Energy	-637.130385
Nuclear repulsion energy	139.512146

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3147	3112	7.61
2	A'	3136	3101	7.07
3	A'	1639	1621	22.61
4	A'	1272	1258	0.59
5	A'	1192	1178	1.14
6	A'	1104	1091	189.26
7	A'	857	848	54.08
8	A'	438	433	1.29
9	A'	260	257	4.94
10	A"	877	867	58.71
11	A"	772	763	6.04
12	A"	262	259	0.72

Atom	x (Å)	y (Å)
C1	0.000	0.477
C2	1.022	-0.376
Cl3	-1.639	-0.084
F4	2.295	0.080
H5	0.126	1.558
H6	0.948	-1.464

	C1	C2	Cl3	F4	H5	H6
C1		1.3315	1.7319	2.3287	1.0878	2.1601
C2	1.3315		2.6765	1.3522	2.1314	1.0896
Cl3	1.7319	2.6765		3.9366	2.4102	2.9319
F4	2.3287	1.3522	3.9366		2.6238	2.0483
H5	1.0878	2.1314	2.4102	2.6238		3.1310
H6	2.1601	1.0896	2.9319	2.0483	3.1310

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	120.387	C1	C2	H6	126.009
C2	C1	Cl3	121.223	C2	C1	H5	123.209
Cl3	C1	H5	115.568	F4	C2	H6	113.604

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

using model chemistry: PBEPBEultrafine/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	-0.311
2	C	-0.095
3	Cl	-0.142
4	F	-0.330
5	H	0.392
6	H	0.486

	x	y	z	Total
	0.029	-0.116	0.000	0.120
CHELPG
AIM
ESP

	x	y	z
x	8.782	-0.336	0.000
y	-0.336	5.769	0.000
z	0.000	0.000	4.567

<r²>	126.000
(<r²>)^1/2	11.225