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	hartrees
Energy at 0K	-637.390855
Energy at 298.15K	-637.392959
HF Energy	-637.390855
Nuclear repulsion energy	140.883323

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3261	3113	9.98
2	A'	3240	3093	5.39
3	A'	1741	1662	30.67
4	A'	1337	1276	0.23
5	A'	1236	1180	0.70
6	A'	1202	1148	172.10
7	A'	899	858	49.67
8	A'	459	438	1.57
9	A'	270	257	5.45
10	A"	949	906	41.19
11	A"	825	787	13.55
12	A"	280	267	1.31

Atom	x (Å)	y (Å)
C1	0.000	0.480
C2	1.020	-0.363
Cl3	-1.624	-0.087
F4	2.270	0.074
H5	0.121	1.554
H6	0.932	-1.443

	C1	C2	Cl3	F4	H5	H6
C1		1.3233	1.7202	2.3066	1.0808	2.1368
C2	1.3233		2.6585	1.3243	2.1174	1.0835
Cl3	1.7202	2.6585		3.8978	2.3953	2.8933
F4	2.3066	1.3243	3.8978		2.6102	2.0226
H5	1.0808	2.1174	2.3953	2.6102		3.1047
H6	2.1368	1.0835	2.8933	2.0226	3.1047

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	121.193	C1	C2	H6	124.901
C2	C1	Cl3	121.185	C2	C1	H5	123.151
Cl3	C1	H5	115.664	F4	C2	H6	113.906

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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	-0.216
2	C	0.066
3	Cl	-0.100
4	F	-0.094
5	H	0.185
6	H	0.159

	x	y	z	Total
	0.367	-0.098	0.000	0.380
CHELPG
AIM
ESP

	x	y	z
x	7.327	-0.360	0.000
y	-0.360	4.579	0.000
z	0.000	0.000	2.964

<r²>	123.410
(<r²>)^1/2	11.109