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	hartrees
Energy at 0K	-1197.007396
Energy at 298.15K	-1197.010910
HF Energy	-1197.007396
Nuclear repulsion energy	379.312260

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3151	3023	13.78
2	A'	3138	3011	6.16
3	A'	1421	1363	40.14
4	A'	1260	1209	1.31
5	A'	1149	1102	139.53
6	A'	1087	1043	26.32
7	A'	808	775	34.29
8	A'	582	558	8.18
9	A'	402	385	14.58
10	A'	346	332	11.68
11	A'	255	245	0.39
12	A"	1382	1326	12.70
13	A"	1261	1209	17.09
14	A"	1153	1106	165.84
15	A"	828	794	153.58
16	A"	399	383	2.09
17	A"	181	174	1.39
18	A"	73	70	0.78

Atom	x (Å)	y (Å)	z (Å)
C1	0.399	-0.227	0.000
C2	-0.359	1.098	0.000
H3	1.477	-0.061	0.000
H4	-1.437	0.932	0.000
Cl5	-0.005	-1.137	1.464
Cl6	-0.005	-1.137	-1.464
F7	-0.005	1.810	1.089
F8	-0.005	1.810	-1.089

	C1	C2	H3	H4	Cl5	Cl6	F7	F8
C1		1.5261	1.0907	2.1710	1.7711	1.7711	2.3448	2.3448
C2	1.5261		2.1710	1.0907	2.6955	2.6955	1.3486	1.3486
H3	1.0907	2.1710		3.0785	2.3450	2.3450	2.6237	2.6237
H4	2.1710	1.0907	3.0785		2.9116	2.9116	2.0018	2.0018
Cl5	1.7711	2.6955	2.3450	2.9116		2.9289	2.9711	3.8997
Cl6	1.7711	2.6955	2.3450	2.9116	2.9289		3.8997	2.9711
F7	2.3448	1.3486	2.6237	2.0018	2.9711	3.8997		2.1784
F8	2.3448	1.3486	2.6237	2.0018	3.8997	2.9711	2.1784

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	111.037	C1	C2	F7	109.152
C1	C2	F8	109.152	C2	C1	H3	111.037
C2	C1	Cl5	109.448	C2	C1	Cl6	109.448
H3	C1	Cl5	107.670	H3	C1	Cl6	107.670
H4	C2	F7	109.850	H4	C2	F8	109.850
Cl5	C1	Cl6	111.555	F7	C2	F8	107.732

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

using model chemistry: PBE1PBE/6-311G**

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	-0.429
2	C	0.432
3	H	0.254
4	H	0.142
5	Cl	0.010
6	Cl	0.010
7	F	-0.209
8	F	-0.209

	x	y	z	Total
	-0.063	-0.074	0.000	0.097
CHELPG
AIM
ESP

	x	y	z
x	4.603	0.127	0.000
y	0.127	6.080	0.000
z	0.000	0.000	8.062

<r²>	241.863
(<r²>)^1/2	15.552

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

using model chemistry: PBE1PBE/6-311G**

States and conformations

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