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	hartrees
Energy at 0K	-1656.745243
Energy at 298.15K
HF Energy	-1656.245913
Nuclear repulsion energy	570.603419

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'	3158	3017	3.53	83.01	0.20	0.33
2	A'	1309	1251	33.30	2.97	0.75	0.86
3	A'	1178	1125	106.52	1.53	0.41	0.58
4	A'	1055	1008	216.86	1.77	0.75	0.86
5	A'	818	782	46.77	3.59	0.51	0.67
6	A'	642	613	16.80	8.79	0.03	0.06
7	A'	597	571	38.73	2.84	0.45	0.62
8	A'	430	411	0.70	2.58	0.46	0.63
9	A'	378	361	0.62	5.16	0.16	0.27
10	A'	253	242	0.02	2.72	0.69	0.82
11	A'	169	161	0.50	0.78	0.66	0.79
12	A"	1248	1192	6.34	3.64	0.75	0.86
13	A"	1158	1107	153.84	1.64	0.75	0.86
14	A"	838	800	125.01	2.78	0.75	0.86
15	A"	457	437	1.25	2.59	0.75	0.86
16	A"	318	304	0.12	1.40	0.75	0.86
17	A"	186	177	0.90	0.55	0.75	0.86
18	A"	76	73	0.22	1.08	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.784	-0.416	0.000
C2	0.043	0.929	0.000
Cl3	-1.717	0.784	0.000
F4	0.431	1.625	1.081
F5	0.431	1.625	-1.081
H6	1.842	-0.189	0.000
Cl7	0.431	-1.337	1.468
Cl8	0.431	-1.337	-1.468

	C1	C2	Cl3	F4	F5	H6	Cl7	Cl8
C1		1.5358	2.7738	2.3362	2.3362	1.0828	1.7688	1.7688
C2	1.5358		1.7659	1.3428	1.3428	2.1188	2.7282	2.7282
Cl3	2.7738	1.7659		2.5474	2.5474	3.6901	3.3569	3.3569
F4	2.3362	1.3428	2.5474		2.1621	2.5399	2.9873	3.9080
F5	2.3362	1.3428	2.5474	2.1621		2.5399	3.9080	2.9873
H6	1.0828	2.1188	3.6901	2.5399	2.5399		2.3381	2.3381
Cl7	1.7688	2.7282	3.3569	2.9873	3.9080	2.3381		2.9362
Cl8	1.7688	2.7282	3.3569	3.9080	2.9873	2.3381	2.9362

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	114.130	C1	C2	F4	108.319
C1	C2	F5	108.319	C2	C1	H6	106.746
C2	C1	Cl7	111.099	C2	C1	Cl8	111.099
Cl3	C2	F4	109.305	Cl3	C2	F5	109.305
F4	C2	F5	107.237	H6	C1	Cl7	107.715
H6	C1	Cl8	107.715	Cl7	C1	Cl8	112.194

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

using model chemistry: B2PLYP=FULLultrafine/cc-pVTZ

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	-0.072
2	C	0.408
3	Cl	-0.083
4	F	-0.150
5	F	-0.150
6	H	0.179
7	Cl	-0.066
8	Cl	-0.066

	x	y	z	Total
	0.918	-0.241	0.000	0.949
CHELPG
AIM
ESP

	x	y	z
x	8.254	-0.247	0.000
y	-0.247	7.998	-0.001
z	0.000	-0.001	9.401

<r²>	323.251
(<r²>)^1/2	17.979

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

using model chemistry: B2PLYP=FULLultrafine/cc-pVTZ

States and conformations

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