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	hartrees
Energy at 0K	-1183.652008
Energy at 298.15K	-1183.654965
HF Energy	-1183.652008
Nuclear repulsion energy	366.026647

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3334	2930	0.32
2	A'	3327	2924	8.92
3	A'	1437	1263	14.49
4	A'	1293	1136	21.75
5	A'	1168	1026	40.54
6	A'	1054	926	6.77
7	A'	832	731	31.22
8	A'	544	478	8.38
9	A'	380	334	8.04
10	A'	325	286	11.56
11	A'	227	200	2.71
12	A"	1431	1258	14.09
13	A"	1325	1164	26.27
14	A"	1240	1090	30.57
15	A"	937	823	97.31
16	A"	381	335	0.78
17	A"	146	128	0.50
18	A"	40	35	0.88

Atom	x (Å)	y (Å)	z (Å)
C1	0.403	-0.244	0.000
C2	-0.377	1.158	0.000
H3	1.506	-0.060	0.000
H4	-1.480	0.973	0.000
Cl5	-0.003	-1.179	1.517
Cl6	-0.003	-1.179	-1.517
F7	-0.003	1.873	1.136
F8	-0.003	1.873	-1.136

	C1	C2	H3	H4	Cl5	Cl6	F7	F8
C1		1.6041	1.1182	2.2423	1.8276	1.8276	2.4362	2.4362
C2	1.6041		2.2423	1.1182	2.8110	2.8110	1.3932	1.3932
H3	1.1182	2.2423		3.1597	2.4148	2.4148	2.7022	2.7022
H4	2.2423	1.1182	3.1597		3.0192	3.0192	2.0687	2.0687
Cl5	1.8276	2.8110	2.4148	3.0192		3.0331	3.0758	4.0436
Cl6	1.8276	2.8110	2.4148	3.0192	3.0331		4.0436	3.0758
F7	2.4362	1.3932	2.7022	2.0687	3.0758	4.0436		2.2716
F8	2.4362	1.3932	2.7022	2.0687	4.0436	3.0758	2.2716

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	109.624	C1	C2	F7	108.537
C1	C2	F8	108.537	C2	C1	H3	109.624
C2	C1	Cl5	109.823	C2	C1	Cl6	109.823
H3	C1	Cl5	107.674	H3	C1	Cl6	107.674
H4	C2	F7	110.439	H4	C2	F8	110.439
Cl5	C1	Cl6	112.154	F7	C2	F8	109.217

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

using model chemistry: mPW1PW91/STO-3G

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	-0.016
2	C	0.156
3	H	0.141
4	H	0.099
5	Cl	-0.107
6	Cl	-0.107
7	F	-0.083
8	F	-0.083

	x	y	z	Total
	0.314	1.406	0.000	1.441
CHELPG
AIM
ESP

	x	y	z
x	1.837	0.288	0.000
y	0.288	3.146	0.000
z	0.000	0.000	4.771

<r²>	255.300
(<r²>)^1/2	15.978

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

using model chemistry: mPW1PW91/STO-3G

States and conformations

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