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	hartrees
Energy at 0K	-1197.453907
Energy at 298.15K	-1197.457394
HF Energy	-1197.453907
Nuclear repulsion energy	380.221553

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3143	3001	8.31
2	A'	3129	2987	13.74
3	A'	1418	1353	37.81
4	A'	1258	1201	4.17
5	A'	1156	1104	114.02
6	A'	1087	1038	13.79
7	A'	809	772	30.08
8	A'	584	558	7.31
9	A'	400	382	12.12
10	A'	341	325	9.85
11	A'	249	237	0.32
12	A"	1391	1328	11.71
13	A"	1240	1184	16.83
14	A"	1179	1126	141.46
15	A"	835	797	132.08
16	A"	400	381	1.69
17	A"	177	169	0.91
18	A"	73	70	0.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.400	-0.228	0.000
C2	-0.359	1.100	0.000
H3	1.478	-0.058	0.000
H4	-1.437	0.929	0.000
Cl5	-0.006	-1.134	1.463
Cl6	-0.006	-1.134	-1.463
F7	-0.006	1.803	1.086
F8	-0.006	1.803	-1.086

	C1	C2	H3	H4	Cl5	Cl6	F7	F8
C1		1.5296	1.0916	2.1713	1.7675	1.7675	2.3383	2.3383
C2	1.5296		2.1713	1.0916	2.6933	2.6933	1.3408	1.3408
H3	1.0916	2.1713		3.0778	2.3450	2.3450	2.6155	2.6155
H4	2.1713	1.0916	3.0778		2.9061	2.9061	1.9978	1.9978
Cl5	1.7675	2.6933	2.3450	2.9061		2.9255	2.9605	3.8881
Cl6	1.7675	2.6933	2.3450	2.9061	2.9255		3.8881	2.9605
F7	2.3383	1.3408	2.6155	1.9978	2.9605	3.8881		2.1716
F8	2.3383	1.3408	2.6155	1.9978	3.8881	2.9605	2.1716

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	110.754	C1	C2	F7	108.924
C1	C2	F8	108.924	C2	C1	H3	110.754
C2	C1	Cl5	109.331	C2	C1	Cl6	109.331
H3	C1	Cl5	107.857	H3	C1	Cl6	107.857
H4	C2	F7	110.013	H4	C2	F8	110.013
Cl5	C1	Cl6	111.701	F7	C2	F8	108.158

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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	-0.146
2	C	0.187
3	H	0.221
4	H	0.139
5	Cl	-0.088
6	Cl	-0.088
7	F	-0.112
8	F	-0.112

	x	y	z	Total
	0.025	0.076	0.000	0.081
CHELPG
AIM
ESP

	x	y	z
x	5.441	0.086	0.000
y	0.086	6.841	0.000
z	0.000	0.000	8.325

<r²>	239.975
(<r²>)^1/2	15.491

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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