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	hartrees
Energy at 0K	-825.032968
Energy at 298.15K
HF Energy	-825.032968
Nuclear repulsion energy	281.008855

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'	1749	1598	13.25	3.08	0.70	0.82
2	A'	1408	1287	36.79	0.96	0.70	0.82
3	A'	1318	1205	102.46	0.68	0.75	0.86
4	A'	1024	936	103.01	1.19	0.29	0.45
5	A'	666	608	13.43	8.24	0.12	0.22
6	A'	462	422	1.44	1.91	0.74	0.85
7	A'	422	385	1.52	3.52	0.39	0.56
8	A'	300	274	0.32	3.08	0.63	0.78
9	A'	154	141	1.26	0.49	0.65	0.79
10	A"	412	376	1.06	3.93	0.75	0.86
11	A"	292	267	0.22	3.10	0.75	0.86
12	A"	143	131	0.21	0.02	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.787	-0.606
C2	0.000	0.534
F3	-2.166	-0.554
F4	-0.280	-1.884
F5	-0.478	1.812
Cl6	1.825	0.357

	C1	C2	F3	F4	F5	Cl6
C1		1.3855	1.3798	1.3739	2.4383	2.7840
C2	1.3855		2.4234	2.4337	1.3645	1.8340
F3	1.3798	2.4234		2.3072	2.9062	4.0935
F4	1.3739	2.4337	2.3072		3.7010	3.0744
F5	2.4383	1.3645	2.9062	3.7010		2.7246
Cl6	2.7840	1.8340	4.0935	3.0744	2.7246

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F5	124.905	C1	C2	Cl6	119.049
C2	C1	F3	122.411	C2	C1	F4	123.763
F3	C1	F4	113.825	F5	C2	Cl6	116.046

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

using model chemistry: PBEPBE/STO-3G

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	0.123
2	C	0.040
3	F	-0.020
4	F	-0.014
5	F	0.004
6	Cl	-0.132

	x	y	z	Total
	-1.876	-0.199	0.000	1.886
CHELPG
AIM
ESP

	x	y	z
x	4.800	0.560	0.000
y	0.560	3.517	0.000
z	0.000	0.000	0.513

<r²>	196.967
(<r²>)^1/2	14.034

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

using model chemistry: PBEPBE/STO-3G

States and conformations

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