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	hartrees
Energy at 0K	-1656.365299
Energy at 298.15K
HF Energy	-1656.023430
Nuclear repulsion energy	568.617297

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'	3187	3023	3.09	86.29	0.26	0.41
2	A'	1341	1272	29.56	4.25	0.75	0.86
3	A'	1196	1134	113.65	2.48	0.31	0.47
4	A'	1083	1027	225.22	2.01	0.72	0.83
5	A'	828	785	54.16	4.42	0.54	0.70
6	A'	638	606	24.63	8.88	0.05	0.09
7	A'	603	572	39.73	2.97	0.59	0.74
8	A'	430	408	1.05	2.72	0.54	0.70
9	A'	382	362	0.69	5.36	0.18	0.30
10	A'	259	245	0.06	3.37	0.71	0.83
11	A'	170	161	0.70	1.17	0.69	0.82
12	A"	1295	1229	9.34	8.55	0.75	0.86
13	A"	1207	1145	151.46	2.13	0.75	0.86
14	A"	852	808	136.24	3.02	0.75	0.86
15	A"	460	436	1.83	2.89	0.75	0.86
16	A"	320	304	0.05	1.81	0.75	0.86
17	A"	188	178	1.27	0.61	0.75	0.86
18	A"	76	73	0.22	1.16	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.779	-0.420	0.000
C2	0.038	0.930	0.000
Cl3	-1.726	0.803	0.000
F4	0.435	1.621	1.087
F5	0.435	1.621	-1.087
H6	1.840	-0.180	0.000
Cl7	0.435	-1.344	1.474
Cl8	0.435	-1.344	-1.474

	C1	C2	Cl3	F4	F5	H6	Cl7	Cl8
C1		1.5398	2.7872	2.3378	2.3378	1.0886	1.7730	1.7730
C2	1.5398		1.7684	1.3477	1.3477	2.1168	2.7385	2.7385
Cl3	2.7872	1.7684		2.5531	2.5531	3.6993	3.3837	3.3837
F4	2.3378	1.3477	2.5531		2.1740	2.5300	2.9898	3.9175
F5	2.3378	1.3477	2.5531	2.1740		2.5300	3.9175	2.9898
H6	1.0886	2.1168	3.6993	2.5300	2.5300		2.3457	2.3457
Cl7	1.7730	2.7385	3.3837	2.9898	3.9175	2.3457		2.9474
Cl8	1.7730	2.7385	3.3837	3.9175	2.9898	2.3457	2.9474

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	114.637	C1	C2	F4	107.931
C1	C2	F5	107.931	C2	C1	H6	106.011
C2	C1	Cl7	111.316	C2	C1	Cl8	111.316
Cl3	C2	F4	109.291	Cl3	C2	F5	109.291
F4	C2	F5	107.523	H6	C1	Cl7	107.701
H6	C1	Cl8	107.701	Cl7	C1	Cl8	112.448

All results from a given calculation for CHCl₂CClF₂ (Ethane, 1,2,2-trichloro-1,1-difluoro-)

using model chemistry: B2PLYP=FULLultrafine/6-31G*

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	-0.393
2	C	0.524
3	Cl	0.027
4	F	-0.251
5	F	-0.251
6	H	0.267
7	Cl	0.039
8	Cl	0.039

	x	y	z	Total
	1.088	0.005	0.000	1.088
CHELPG
AIM
ESP

	x	y	z
x	7.146	-0.163	-0.000
y	-0.163	6.643	-0.001
z	-0.000	-0.001	8.213

<r²>	325.479
(<r²>)^1/2	18.041

All results from a given calculation for CHCl2CClF2 (Ethane, 1,2,2-trichloro-1,1-difluoro-)

using model chemistry: B2PLYP=FULLultrafine/6-31G*

States and conformations

All results from a given calculation for CHCl₂CClF₂ (Ethane, 1,2,2-trichloro-1,1-difluoro-)