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	hartrees
Energy at 0K	-835.867445
Energy at 298.15K
HF Energy	-835.867445
Nuclear repulsion energy	293.971255

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	1880	1802	60.33	25.36	0.30	0.46
2	A'	1349	1293	185.17	0.43	0.53	0.70
3	A'	1228	1176	204.98	0.42	0.48	0.65
4	A'	1076	1031	244.50	3.40	0.34	0.51
5	A'	705	675	3.15	10.26	0.05	0.10
6	A'	517	495	1.07	1.04	0.72	0.84
7	A'	465	445	0.74	2.59	0.24	0.38
8	A'	339	325	1.28	2.10	0.50	0.67
9	A'	186	178	2.50	0.45	0.55	0.71
10	A"	583	559	2.13	7.25	0.75	0.86
11	A"	382	366	1.02	0.10	0.75	0.86
12	A"	172	164	0.05	0.01	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.681	-0.669
C2	0.000	0.472
F3	-1.996	-0.727
F4	-0.125	-1.861
F5	-0.641	1.639
Cl6	1.703	0.572

	C1	C2	F3	F4	F5	Cl6
C1		1.3287	1.3166	1.3149	2.3085	2.6873
C2	1.3287		2.3283	2.3360	1.3317	1.7057
F3	1.3166	2.3283		2.1881	2.7262	3.9202
F4	1.3149	2.3360	2.1881		3.5377	3.0427
F5	2.3085	1.3317	2.7262	3.5377		2.5755
Cl6	2.6873	1.7057	3.9202	3.0427	2.5755

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F5	120.394	C1	C2	Cl6	124.184
C2	C1	F3	123.325	C2	C1	F4	124.169
F3	C1	F4	112.506	F5	C2	Cl6	115.422

All results from a given calculation for C₂ClF₃ (Ethene, chlorotrifluoro-)

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	1.363
2	C	-0.020
3	F	-0.409
4	F	-0.387
5	F	-0.479
6	Cl	-0.070

	x	y	z	Total
	0.394	-0.190	0.000	0.437
CHELPG
AIM
ESP

	x	y	z
x	7.578	1.017	0.000
y	1.017	6.557	0.000
z	0.000	0.000	4.245

<r²>	185.530
(<r²>)^1/2	13.621

All results from a given calculation for C2ClF3 (Ethene, chlorotrifluoro-)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₂ClF₃ (Ethene, chlorotrifluoro-)