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	hartrees
Energy at 0K	-1197.431857
Energy at 298.15K	-1197.435358
HF Energy	-1197.431857
Nuclear repulsion energy	378.910683

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3165	3011	8.56
2	A'	3152	2999	15.42
3	A'	1433	1363	40.19
4	A'	1270	1208	1.74
5	A'	1160	1104	124.43
6	A'	1095	1042	17.04
7	A'	809	770	35.06
8	A'	575	548	8.00
9	A'	400	381	14.55
10	A'	347	330	11.37
11	A'	254	242	0.48
12	A"	1406	1338	17.24
13	A"	1267	1206	18.52
14	A"	1185	1128	143.85
15	A"	832	791	145.05
16	A"	399	380	2.08
17	A"	180	172	1.24
18	A"	76	72	0.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.397	-0.226	0.000
C2	-0.362	1.101	0.000
H3	1.475	-0.057	0.000
H4	-1.440	0.932	0.000
Cl5	-0.005	-1.137	1.468
Cl6	-0.005	-1.137	-1.468
F7	-0.005	1.807	1.093
F8	-0.005	1.807	-1.093

	C1	C2	H3	H4	Cl5	Cl6	F7	F8
C1		1.5292	1.0913	2.1713	1.7738	1.7738	2.3433	2.3433
C2	1.5292		2.1713	1.0913	2.7008	2.7008	1.3492	1.3492
H3	1.0913	2.1713		3.0778	2.3476	2.3476	2.6188	2.6188
H4	2.1713	1.0913	3.0778		2.9150	2.9150	2.0051	2.0051
Cl5	1.7738	2.7008	2.3476	2.9150		2.9366	2.9682	3.9024
Cl6	1.7738	2.7008	2.3476	2.9150	2.9366		3.9024	2.9682
F7	2.3433	1.3492	2.6188	2.0051	2.9682	3.9024		2.1859
F8	2.3433	1.3492	2.6188	2.0051	3.9024	2.9682	2.1859

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	110.808	C1	C2	F7	108.838
C1	C2	F8	108.838	C2	C1	H3	110.808
C2	C1	Cl5	109.487	C2	C1	Cl6	109.487
H3	C1	Cl5	107.651	H3	C1	Cl6	107.651
H4	C2	F7	110.047	H4	C2	F8	110.047
Cl5	C1	Cl6	111.739	F7	C2	F8	108.207

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

using model chemistry: mPW1PW91/6-31G**

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	-0.428
2	C	0.530
3	H	0.250
4	H	0.144
5	Cl	0.027
6	Cl	0.027
7	F	-0.274
8	F	-0.274

	x	y	z	Total
	0.025	0.110	0.000	0.113
CHELPG
AIM
ESP

	x	y	z
x	4.602	0.142	0.000
y	0.142	5.957	0.000
z	0.000	0.000	7.659

<r²>	241.608
(<r²>)^1/2	15.544

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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