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	hartrees
Energy at 0K	-1191.563572
Energy at 298.15K	-1191.566848
HF Energy	-1191.563572
Nuclear repulsion energy	369.152683

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3202	3089	0.70
2	A'	3167	3056	21.08
3	A'	1437	1387	19.69
4	A'	1272	1228	0.69
5	A'	1107	1068	94.51
6	A'	1058	1021	22.83
7	A'	735	709	37.58
8	A'	532	514	10.76
9	A'	369	356	20.60
10	A'	321	309	10.66
11	A'	230	222	0.35
12	A"	1416	1366	8.89
13	A"	1212	1169	18.11
14	A"	1149	1109	91.17
15	A"	749	723	137.53
16	A"	378	365	3.93
17	A"	169	163	1.86
18	A"	76	74	1.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.417	-0.188	0.000
C2	-0.374	1.110	0.000
H3	1.488	-0.006	0.000
H4	-1.445	0.928	0.000
Cl5	-0.006	-1.158	1.528
Cl6	-0.006	-1.158	-1.528
F7	-0.006	1.829	1.130
F8	-0.006	1.829	-1.130

	C1	C2	H3	H4	Cl5	Cl6	F7	F8
C1		1.5204	1.0867	2.1713	1.8587	1.8587	2.3506	2.3506
C2	1.5204		2.1713	1.0867	2.7598	2.7598	1.3888	1.3888
H3	1.0867	2.1713		3.0789	2.4279	2.4279	2.6226	2.6226
H4	2.1713	1.0867	3.0789		2.9598	2.9598	2.0395	2.0395
Cl5	1.8587	2.7598	2.4279	2.9598		3.0565	3.0135	3.9986
Cl6	1.8587	2.7598	2.4279	2.9598	3.0565		3.9986	3.0135
F7	2.3506	1.3888	2.6226	2.0395	3.0135	3.9986		2.2598
F8	2.3506	1.3888	2.6226	2.0395	3.9986	3.0135	2.2598

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	111.702	C1	C2	F7	107.711
C1	C2	F8	107.711	C2	C1	H3	111.702
C2	C1	Cl5	109.103	C2	C1	Cl6	109.103
H3	C1	Cl5	108.159	H3	C1	Cl6	108.159
H4	C2	F7	110.357	H4	C2	F8	110.357
Cl5	C1	Cl6	110.615	F7	C2	F8	108.898

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

using model chemistry: B3LYP/3-21G

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	-0.648
2	C	0.454
3	H	0.333
4	H	0.234
5	Cl	0.081
6	Cl	0.081
7	F	-0.267
8	F	-0.267

	x	y	z	Total
	0.022	0.411	0.000	0.411
CHELPG
AIM
ESP

	x	y	z
x	3.578	0.324	0.000
y	0.324	5.214	0.000
z	0.000	0.000	7.781

<r²>	253.392
(<r²>)^1/2	15.918

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

using model chemistry: B3LYP/3-21G

States and conformations

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