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	hartrees
Energy at 0K	-637.389408
Energy at 298.15K	-637.391495
HF Energy	-637.389408
Nuclear repulsion energy	140.183603

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3275	3117	3.49
2	A'	3269	3112	12.11
3	A'	1736	1652	24.98
4	A'	1328	1264	0.13
5	A'	1255	1195	1.71
6	A'	1165	1108	202.74
7	A'	898	855	60.50
8	A'	455	433	1.57
9	A'	273	259	6.17
10	A"	927	882	71.79
11	A"	819	779	10.35
12	A"	275	262	1.17

Atom	x (Å)	y (Å)
C1	0.000	0.472
C2	1.021	-0.374
Cl3	-1.632	-0.086
F4	2.282	0.088
H5	0.127	1.546
H6	0.958	-1.455

	C1	C2	Cl3	F4	H5	H6
C1		1.3261	1.7250	2.3137	1.0818	2.1522
C2	1.3261		2.6688	1.3427	2.1185	1.0826
Cl3	1.7250	2.6688		3.9177	2.3999	2.9300
F4	2.3137	1.3427	3.9177		2.6019	2.0327
H5	1.0818	2.1185	2.3999	2.6019		3.1144
H6	2.1522	1.0826	2.9300	2.0327	3.1144

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	120.214	C1	C2	H6	126.333
C2	C1	Cl3	121.471	C2	C1	H5	122.913
Cl3	C1	H5	115.616	F4	C2	H6	113.452

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

using model chemistry: mPW1PW91/6-31+G**

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	-0.234
2	C	0.053
3	Cl	0.046
4	F	-0.272
5	H	0.221
6	H	0.186

	x	y	z	Total
	-0.019	-0.199	0.000	0.200
CHELPG
AIM
ESP

	x	y	z
x	7.591	-0.411	0.000
y	-0.411	4.708	0.000
z	0.000	0.000	3.390

<r²>	125.030
(<r²>)^1/2	11.182