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	hartrees
Energy at 0K	-835.727555
Energy at 298.15K
HF Energy	-835.297896
Nuclear repulsion energy	294.461529

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'	1849	1766	61.45	19.05	0.33	0.50
2	A'	1350	1290	173.17	0.13	0.47	0.64
3	A'	1228	1173	206.62	0.32	0.24	0.38
4	A'	1071	1023	233.77	3.63	0.21	0.34
5	A'	703	672	3.64	7.93	0.10	0.18
6	A'	523	499	1.00	1.36	0.71	0.83
7	A'	465	444	0.43	2.71	0.33	0.49
8	A'	342	327	1.36	2.30	0.60	0.75
9	A'	190	182	2.60	0.54	0.61	0.75
10	A"	577	551	2.05	9.55	0.75	0.86
11	A"	384	367	0.90	0.28	0.75	0.86
12	A"	172	165	0.05	0.04	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.683	-0.663
C2	0.000	0.472
F3	-1.996	-0.716
F4	-0.130	-1.853
F5	-0.637	1.640
Cl6	1.704	0.559

	C1	C2	F3	F4	F5	Cl6
C1		1.3245	1.3142	1.3125	2.3033	2.6812
C2	1.3245		2.3230	2.3290	1.3302	1.7059
F3	1.3142	2.3230		2.1849	2.7204	3.9134
F4	1.3125	2.3290	2.1849		3.5298	3.0304
F5	2.3033	1.3302	2.7204	3.5298		2.5779
Cl6	2.6812	1.7059	3.9134	3.0304	2.5779

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F5	120.371	C1	C2	Cl6	123.959
C2	C1	F3	123.368	C2	C1	F4	124.065
F3	C1	F4	112.567	F5	C2	Cl6	115.670

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

using model chemistry: B2PLYP=FULLultrafine/cc-pVTZ

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	0.335
2	C	0.079
3	F	-0.122
4	F	-0.118
5	F	-0.137
6	Cl	-0.038

	x	y	z	Total
	0.335	-0.216	0.000	0.399
CHELPG
AIM
ESP

	x	y	z
x	6.885	0.961	0.000
y	0.961	5.673	0.000
z	0.000	0.000	3.262

<r²>	184.802
(<r²>)^1/2	13.594

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

using model chemistry: B2PLYP=FULLultrafine/cc-pVTZ

States and conformations

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