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	hartrees
Energy at 0K	-831.614908
Energy at 298.15K
HF Energy	-831.614908
Nuclear repulsion energy	287.963402

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'	1864	1798	38.04	7.63	0.36	0.53
2	A'	1360	1312	112.86	0.66	0.51	0.67
3	A'	1244	1201	147.93	0.57	0.60	0.75
4	A'	1004	969	164.13	2.13	0.19	0.32
5	A'	657	634	11.91	9.89	0.15	0.26
6	A'	503	486	1.33	2.18	0.75	0.86
7	A'	422	407	1.42	5.08	0.33	0.50
8	A'	314	303	0.89	3.29	0.70	0.82
9	A'	187	181	4.42	0.71	0.70	0.83
10	A"	608	587	5.43	14.43	0.75	0.86
11	A"	384	370	1.78	0.52	0.75	0.86
12	A"	168	162	0.00	0.09	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.767	-0.566
C2	0.000	0.508
F3	-2.115	-0.521
F4	-0.287	-1.822
F5	-0.474	1.774
Cl6	1.793	0.322

	C1	C2	F3	F4	F5	Cl6
C1		1.3196	1.3490	1.3443	2.3589	2.7090
C2	1.3196		2.3519	2.3473	1.3522	1.8022
F3	1.3490	2.3519		2.2436	2.8220	3.9974
F4	1.3443	2.3473	2.2436		3.6011	2.9867
F5	2.3589	1.3522	2.8220	3.6011		2.6916
Cl6	2.7090	1.8022	3.9974	2.9867	2.6916

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F5	123.982	C1	C2	Cl6	119.602
C2	C1	F3	123.609	C2	C1	F4	123.565
F3	C1	F4	112.826	F5	C2	Cl6	116.416

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

using model chemistry: B3LYPultrafine/3-21G

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	0.586
2	C	-0.015
3	F	-0.243
4	F	-0.240
5	F	-0.228
6	Cl	0.140

	x	y	z	Total
	-0.321	-0.186	0.000	0.371
CHELPG
AIM
ESP

	x	y	z
x	6.227	0.629	0.000
y	0.629	4.276	0.000
z	0.000	0.000	1.475

<r²>	191.287
(<r²>)^1/2	13.831

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

using model chemistry: B3LYPultrafine/3-21G

States and conformations

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