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	hartrees
Energy at 0K	-637.487079
Energy at 298.15K	-637.489182
HF Energy	-637.487079
Nuclear repulsion energy	140.808118

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3245	3109	7.77
2	A'	3235	3099	7.66
3	A'	1725	1652	29.24
4	A'	1327	1271	0.42
5	A'	1242	1190	0.79
6	A'	1167	1118	201.15
7	A'	895	857	53.61
8	A'	457	438	1.49
9	A'	270	259	5.57
10	A"	931	892	57.33
11	A"	830	796	9.46
12	A"	276	264	1.03

Atom	x (Å)	y (Å)
C1	0.000	0.475
C2	1.017	-0.365
Cl3	-1.624	-0.092
F4	2.272	0.088
H5	0.120	1.547
H6	0.943	-1.443

	C1	C2	Cl3	F4	H5	H6
C1		1.3187	1.7203	2.3046	1.0788	2.1369
C2	1.3187		2.6555	1.3340	2.1114	1.0805
Cl3	1.7203	2.6555		3.9004	2.3935	2.9012
F4	2.3046	1.3340	3.9004		2.5995	2.0270
H5	1.0788	2.1114	2.3935	2.5995		3.1006
H6	2.1369	1.0805	2.9012	2.0270	3.1006

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	120.628	C1	C2	H6	125.613
C2	C1	Cl3	121.236	C2	C1	H5	123.129
Cl3	C1	H5	115.635	F4	C2	H6	113.760

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

using model chemistry: mPW1PW91/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	-0.294
2	C	-0.047
3	Cl	-0.188
4	F	-0.371
5	H	0.405
6	H	0.494

	x	y	z	Total
	0.064	-0.127	0.000	0.142
CHELPG
AIM
ESP

	x	y	z
x	8.262	-0.357	0.000
y	-0.357	5.494	0.000
z	0.000	0.000	4.377

<r²>	123.930
(<r²>)^1/2	11.132