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	hartrees
Energy at 0K	-825.679684
Energy at 298.15K
HF Energy	-825.679684
Nuclear repulsion energy	282.203735

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'	1797	1797	15.26	4.47	0.59	0.74
2	A'	1435	1435	31.73	0.67	0.69	0.81
3	A'	1335	1335	108.97	0.75	0.72	0.84
4	A'	1050	1050	107.61	1.09	0.38	0.55
5	A'	679	679	12.70	8.32	0.12	0.21
6	A'	471	471	1.50	2.24	0.72	0.84
7	A'	430	430	1.35	3.28	0.37	0.54
8	A'	304	304	0.39	3.06	0.64	0.78
9	A'	157	157	1.46	0.48	0.66	0.79
10	A"	431	431	1.94	4.80	0.75	0.86
11	A"	312	312	0.01	2.86	0.75	0.86
12	A"	150	150	0.20	0.02	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.780	-0.604
C2	0.000	0.529
F3	-2.154	-0.557
F4	-0.276	-1.877
F5	-0.481	1.803
Cl6	1.817	0.361

	C1	C2	F3	F4	F5	Cl6
C1		1.3757	1.3748	1.3693	2.4259	2.7709
C2	1.3757		2.4124	2.4218	1.3622	1.8246
F3	1.3748	2.4124		2.2960	2.8929	4.0760
F4	1.3693	2.4218	2.2960		3.6862	3.0646
F5	2.4259	1.3622	2.8929	3.6862		2.7130
Cl6	2.7709	1.8246	4.0760	3.0646	2.7130

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F5	124.759	C1	C2	Cl6	119.293
C2	C1	F3	122.579	C2	C1	F4	123.834
F3	C1	F4	113.588	F5	C2	Cl6	115.948

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

using model chemistry: TPSSh/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	0.154
2	C	0.060
3	F	-0.037
4	F	-0.032
5	F	-0.015
6	Cl	-0.129

	x	y	z	Total
	-1.748	-0.209	0.000	1.760
CHELPG
AIM
ESP

	x	y	z
x	4.690	0.593	0.000
y	0.593	3.442	0.000
z	0.000	0.000	0.500

<r²>	195.634
(<r²>)^1/2	13.987

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

using model chemistry: TPSSh/STO-3G

States and conformations

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