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	hartrees
Energy at 0K	-637.451679
Energy at 298.15K	-637.453780
HF Energy	-637.451679
Nuclear repulsion energy	140.479189

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3255	3114	8.56
2	A'	3240	3100	6.39
3	A'	1734	1659	26.85
4	A'	1326	1269	0.13
5	A'	1244	1190	0.83
6	A'	1174	1123	193.92
7	A'	892	854	62.88
8	A'	456	436	1.89
9	A'	273	261	5.88
10	A"	937	897	66.33
11	A"	821	786	16.77
12	A"	277	265	1.28

Atom	x (Å)	y (Å)
C1	0.000	0.472
C2	1.025	-0.362
Cl3	-1.630	-0.096
F4	2.277	0.098
H5	0.115	1.546
H6	0.956	-1.442

	C1	C2	Cl3	F4	H5	H6
C1		1.3213	1.7261	2.3071	1.0798	2.1396
C2	1.3213		2.6677	1.3339	2.1137	1.0821
Cl3	1.7261	2.6677		3.9113	2.3960	2.9150
F4	2.3071	1.3339	3.9113		2.6016	2.0290
H5	1.0798	2.1137	2.3960	2.6016		3.1040
H6	2.1396	1.0821	2.9150	2.0290	3.1040

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	120.661	C1	C2	H6	125.511
C2	C1	Cl3	121.621	C2	C1	H5	123.040
Cl3	C1	H5	115.339	F4	C2	H6	113.828

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

using model chemistry: mPW1PW91/6-311G**

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	-0.292
2	C	0.201
3	Cl	-0.037
4	F	-0.203
5	H	0.193
6	H	0.139

	x	y	z	Total
	0.217	-0.214	0.000	0.305
CHELPG
AIM
ESP

	x	y	z
x	7.225	-0.289	0.000
y	-0.289	4.196	0.000
z	0.000	0.000	2.383

<r²>	124.579
(<r²>)^1/2	11.161