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	hartrees
Energy at 0K	-836.050794
Energy at 298.15K
HF Energy	-836.050794
Nuclear repulsion energy	293.068203

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'	1835	1772	57.94	22.58	0.31	0.47
2	A'	1320	1274	196.16	0.05	0.26	0.41
3	A'	1201	1160	235.08	0.34	0.29	0.45
4	A'	1051	1015	254.81	4.48	0.16	0.28
5	A'	695	671	4.60	8.62	0.10	0.19
6	A'	519	501	1.17	1.76	0.73	0.84
7	A'	457	441	0.28	3.40	0.36	0.53
8	A'	343	331	1.66	2.73	0.64	0.78
9	A'	192	185	3.00	0.69	0.62	0.77
10	A"	567	547	2.59	10.43	0.75	0.86
11	A"	373	360	0.97	0.44	0.75	0.86
12	A"	168	162	0.08	0.07	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.693	-0.660
C2	0.000	0.470
F3	-2.011	-0.701
F4	-0.150	-1.861
F5	-0.628	1.647
Cl6	1.721	0.551

	C1	C2	F3	F4	F5	Cl6
C1		1.3248	1.3194	1.3179	2.3074	2.7002
C2	1.3248		2.3273	2.3351	1.3341	1.7229
F3	1.3194	2.3273		2.1931	2.7252	3.9368
F4	1.3179	2.3351	2.1931		3.5399	3.0524
F5	2.3074	1.3341	2.7252	3.5399		2.5918
Cl6	2.7002	1.7229	3.9368	3.0524	2.5918

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F5	120.403	C1	C2	Cl6	124.231
C2	C1	F3	123.320	C2	C1	F4	124.163
F3	C1	F4	112.517	F5	C2	Cl6	115.366

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

using model chemistry: B3LYP/TZVP

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	0.378
2	C	0.048
3	F	-0.140
4	F	-0.142
5	F	-0.142
6	Cl	-0.001

	x	y	z	Total
	0.485	-0.203	0.000	0.526
CHELPG
AIM
ESP

	x	y	z
x	6.781	0.961	0.000
y	0.961	5.534	0.000
z	0.000	0.000	3.194

<r²>	186.801
(<r²>)^1/2	13.668

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

using model chemistry: B3LYP/TZVP

States and conformations

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