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	hartrees
Energy at 0K	-1197.458099
Energy at 298.15K	-1197.461562
HF Energy	-1197.458099
Nuclear repulsion energy	378.868605

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3126	3006	11.22
2	A'	3112	2993	6.95
3	A'	1402	1349	32.68
4	A'	1252	1204	2.31
5	A'	1134	1090	127.05
6	A'	1072	1030	20.60
7	A'	796	765	30.81
8	A'	576	554	7.08
9	A'	397	381	14.03
10	A'	339	326	9.51
11	A'	247	237	0.30
12	A"	1359	1307	7.07
13	A"	1232	1184	13.50
14	A"	1125	1082	165.17
15	A"	808	777	133.36
16	A"	394	378	1.92
17	A"	178	172	0.95
18	A"	74	71	0.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.403	-0.228	0.000
C2	-0.358	1.096	0.000
H3	1.480	-0.064	0.000
H4	-1.434	0.932	0.000
Cl5	-0.006	-1.139	1.466
Cl6	-0.006	-1.139	-1.466
F7	-0.006	1.813	1.090
F8	-0.006	1.813	-1.090

	C1	C2	H3	H4	Cl5	Cl6	F7	F8
C1		1.5269	1.0893	2.1732	1.7733	1.7733	2.3502	2.3502
C2	1.5269		2.1732	1.0893	2.6953	2.6953	1.3517	1.3517
H3	1.0893	2.1732		3.0801	2.3476	2.3476	2.6311	2.6311
H4	2.1732	1.0893	3.0801		2.9114	2.9114	2.0013	2.0013
Cl5	1.7733	2.6953	2.3476	2.9114		2.9311	2.9757	3.9047
Cl6	1.7733	2.6953	2.3476	2.9114	2.9311		3.9047	2.9757
F7	2.3502	1.3517	2.6311	2.0013	2.9757	3.9047		2.1808
F8	2.3502	1.3517	2.6311	2.0013	3.9047	2.9757	2.1808

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	111.236	C1	C2	F7	109.309
C1	C2	F8	109.309	C2	C1	H3	111.236
C2	C1	Cl5	109.284	C2	C1	Cl6	109.284
H3	C1	Cl5	107.784	H3	C1	Cl6	107.784
H4	C2	F7	109.681	H4	C2	F8	109.681
Cl5	C1	Cl6	111.468	F7	C2	F8	107.547

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

using model chemistry: B3PW91/cc-pVTZ

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	-0.049
2	C	0.360
3	H	0.150
4	H	0.063
5	Cl	-0.085
6	Cl	-0.085
7	F	-0.177
8	F	-0.177

	x	y	z	Total
	-0.034	-0.233	0.000	0.235
CHELPG
AIM
ESP

	x	y	z
x	5.560	0.089	0.000
y	0.089	7.062	0.000
z	0.000	0.000	8.728

<r²>	241.870
(<r²>)^1/2	15.552

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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