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	hartrees
Energy at 0K	-831.693885
Energy at 298.15K
HF Energy	-831.693885
Nuclear repulsion energy	292.610278

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'	1884	1799	38.17	11.86	0.35	0.52
2	A'	1397	1334	116.83	0.22	0.56	0.72
3	A'	1261	1204	136.69	0.12	0.26	0.42
4	A'	1064	1016	176.75	3.61	0.19	0.32
5	A'	689	658	5.65	8.47	0.14	0.24
6	A'	515	492	1.08	2.21	0.75	0.85
7	A'	453	433	0.82	2.32	0.35	0.52
8	A'	327	312	0.86	2.90	0.67	0.81
9	A'	188	180	4.32	0.45	0.65	0.79
10	A"	629	601	4.29	14.30	0.75	0.86
11	A"	402	384	2.35	0.17	0.75	0.86
12	A"	175	167	0.08	0.03	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.690	-0.632
C2	0.000	0.491
F3	-2.029	-0.690
F4	-0.119	-1.842
F5	-0.609	1.701
Cl6	1.703	0.490

	C1	C2	F3	F4	F5	Cl6
C1		1.3184	1.3407	1.3382	2.3349	2.6432
C2	1.3184		2.3484	2.3365	1.3548	1.7033
F3	1.3407	2.3484		2.2311	2.7816	3.9149
F4	1.3382	2.3365	2.2311		3.5774	2.9594
F5	2.3349	1.3548	2.7816	3.5774		2.6107
Cl6	2.6432	1.7033	3.9149	2.9594	2.6107

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F5	121.718	C1	C2	Cl6	121.509
C2	C1	F3	124.048	C2	C1	F4	123.167
F3	C1	F4	112.785	F5	C2	Cl6	116.774

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

using model chemistry: B1B95/3-21G*

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	0.584
2	C	0.069
3	F	-0.257
4	F	-0.255
5	F	-0.252
6	Cl	0.111

	x	y	z	Total
	0.311	-0.218	0.000	0.380
CHELPG
AIM
ESP

	x	y	z
x	5.839	0.867	0.000
y	0.867	4.574	0.000
z	0.000	0.000	1.780

<r²>	185.476
(<r²>)^1/2	13.619

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

using model chemistry: B1B95/3-21G*

States and conformations

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