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	hartrees
Energy at 0K	-831.443843
Energy at 298.15K
HF Energy	-831.443843
Nuclear repulsion energy	289.558452

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'	1926	1846	41.48	9.78	0.35	0.52
2	A'	1419	1360	104.50	0.47	0.46	0.63
3	A'	1287	1233	149.19	0.56	0.58	0.73
4	A'	1046	1003	160.02	1.62	0.24	0.39
5	A'	678	650	9.76	9.46	0.15	0.27
6	A'	512	491	1.49	2.35	0.75	0.86
7	A'	437	419	1.10	4.55	0.34	0.51
8	A'	314	301	1.06	3.04	0.70	0.82
9	A'	182	174	4.69	0.68	0.71	0.83
10	A"	645	618	7.24	14.31	0.75	0.86
11	A"	395	379	3.98	0.47	0.75	0.86
12	A"	174	167	0.01	0.10	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.751	-0.578
C2	0.000	0.500
F3	-2.095	-0.555
F4	-0.251	-1.822
F5	-0.502	1.754
Cl6	1.773	0.358

	C1	C2	F3	F4	F5	Cl6
C1		1.3137	1.3438	1.3408	2.3451	2.6918
C2	1.3137		2.3453	2.3358	1.3509	1.7785
F3	1.3438	2.3453		2.2367	2.8049	3.9738
F4	1.3408	2.3358	2.2367		3.5850	2.9751
F5	2.3451	1.3509	2.8049	3.5850		2.6693
Cl6	2.6918	1.7785	3.9738	2.9751	2.6693

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F5	123.308	C1	C2	Cl6	120.286
C2	C1	F3	123.892	C2	C1	F4	123.262
F3	C1	F4	112.846	F5	C2	Cl6	116.406

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

using model chemistry: M06-2X/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	0.628
2	C	-0.026
3	F	-0.264
4	F	-0.263
5	F	-0.251
6	Cl	0.176

	x	y	z	Total
	-0.067	-0.203	0.000	0.214
CHELPG
AIM
ESP

	x	y	z
x	5.924	0.672	0.000
y	0.672	4.104	0.000
z	0.000	0.000	1.437

<r²>	189.670
(<r²>)^1/2	13.772

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

using model chemistry: M06-2X/3-21G

States and conformations

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