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	hartrees
Energy at 0K	-1197.371530
Energy at 298.15K	-1197.375038
HF Energy	-1197.371530
Nuclear repulsion energy	378.160682

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3166	3166	6.23
2	A'	3151	3151	19.10
3	A'	1444	1444	39.53
4	A'	1284	1284	1.13
5	A'	1161	1161	129.30
6	A'	1092	1092	16.78
7	A'	811	811	35.77
8	A'	577	577	7.93
9	A'	405	405	16.98
10	A'	352	352	9.77
11	A'	255	255	0.38
12	A"	1395	1395	17.54
13	A"	1261	1261	18.02
14	A"	1181	1181	145.04
15	A"	839	839	138.95
16	A"	401	401	1.79
17	A"	181	181	1.30
18	A"	70	70	0.80

Atom	x (Å)	y (Å)	z (Å)
C1	0.399	-0.225	0.000
C2	-0.362	1.106	0.000
H3	1.478	-0.056	0.000
H4	-1.441	0.938	0.000
Cl5	-0.005	-1.141	1.469
Cl6	-0.005	-1.141	-1.469
F7	-0.005	1.813	1.093
F8	-0.005	1.813	-1.093

	C1	C2	H3	H4	Cl5	Cl6	F7	F8
C1		1.5333	1.0919	2.1764	1.7786	1.7786	2.3472	2.3472
C2	1.5333		2.1764	1.0919	2.7092	2.7092	1.3497	1.3497
H3	1.0919	2.1764		3.0833	2.3530	2.3530	2.6240	2.6240
H4	2.1764	1.0919	3.0833		2.9231	2.9231	2.0058	2.0058
Cl5	1.7786	2.7092	2.3530	2.9231		2.9390	2.9783	3.9109
Cl6	1.7786	2.7092	2.3530	2.9231	2.9390		3.9109	2.9783
F7	2.3472	1.3497	2.6240	2.0058	2.9783	3.9109		2.1859
F8	2.3472	1.3497	2.6240	2.0058	3.9109	2.9783	2.1859

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	110.881	C1	C2	F7	108.844
C1	C2	F8	108.844	C2	C1	H3	110.881
C2	C1	Cl5	109.554	C2	C1	Cl6	109.554
H3	C1	Cl5	107.703	H3	C1	Cl6	107.703
H4	C2	F7	110.032	H4	C2	F8	110.032
Cl5	C1	Cl6	111.427	F7	C2	F8	108.149

All results from a given calculation for CHCl₂CHF₂ (1,1-dichloro-2,2-difluoroethane)

using model chemistry: wB97X-D/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	-0.392
2	C	0.536
3	H	0.242
4	H	0.138
5	Cl	0.015
6	Cl	0.015
7	F	-0.277
8	F	-0.277

	x	y	z	Total
	0.026	0.124	0.000	0.127
CHELPG
AIM
ESP

	x	y	z
x	4.605	0.155	0.000
y	0.155	5.917	0.000
z	0.000	0.000	7.603

<r²>	242.597
(<r²>)^1/2	15.576

All results from a given calculation for CHCl2CHF2 (1,1-dichloro-2,2-difluoroethane)

using model chemistry: wB97X-D/6-31G**

States and conformations

All results from a given calculation for CHCl₂CHF₂ (1,1-dichloro-2,2-difluoroethane)