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	hartrees
Energy at 0K	-835.891950
Energy at 298.15K
HF Energy	-835.891950
Nuclear repulsion energy	292.346063

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'	1845	1776	55.88	23.98	0.33	0.50
2	A'	1323	1274	197.86	0.26	0.50	0.67
3	A'	1203	1158	226.64	0.43	0.47	0.64
4	A'	1055	1015	253.19	4.07	0.27	0.43
5	A'	691	665	4.31	9.94	0.07	0.14
6	A'	511	492	1.31	1.61	0.74	0.85
7	A'	455	438	0.57	3.01	0.30	0.47
8	A'	338	325	1.52	2.59	0.56	0.72
9	A'	188	181	2.93	0.51	0.65	0.79
10	A"	550	530	2.63	10.21	0.75	0.86
11	A"	371	357	1.58	0.21	0.75	0.86
12	A"	168	162	0.07	0.03	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.681	-0.675
C2	0.000	0.468
F3	-2.005	-0.735
F4	-0.119	-1.874
F5	-0.655	1.638
Cl6	1.712	0.587

	C1	C2	F3	F4	F5	Cl6
C1		1.3306	1.3252	1.3242	2.3133	2.7053
C2	1.3306		2.3382	2.3452	1.3408	1.7157
F3	1.3252	2.3382		2.2032	2.7302	3.9448
F4	1.3242	2.3452	2.2032		3.5529	3.0678
F5	2.3133	1.3408	2.7302	3.5529		2.5892
Cl6	2.7053	1.7157	3.9448	3.0678	2.5892

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F5	119.976	C1	C2	Cl6	124.780
C2	C1	F3	123.377	C2	C1	F4	124.104
F3	C1	F4	112.519	F5	C2	Cl6	115.244

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

using model chemistry: B3LYPultrafine/6-31+G**

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	0.493
2	C	0.179
3	F	-0.276
4	F	-0.290
5	F	-0.252
6	Cl	0.147

	x	y	z	Total
	0.544	-0.180	0.000	0.573
CHELPG
AIM
ESP

	x	y	z
x	7.148	1.074	0.000
y	1.074	6.089	0.000
z	0.000	0.000	3.563

<r²>	187.694
(<r²>)^1/2	13.700

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

using model chemistry: B3LYPultrafine/6-31+G**

States and conformations

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