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	hartrees
Energy at 0K	-1197.648354
Energy at 298.15K	-1197.651821
HF Energy	-1197.648354
Nuclear repulsion energy	379.484035

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3162	3026	9.55
2	A'	3149	3013	7.17
3	A'	1417	1356	37.64
4	A'	1264	1209	1.98
5	A'	1145	1096	135.76
6	A'	1081	1035	24.81
7	A'	803	768	32.34
8	A'	581	556	7.88
9	A'	399	382	16.39
10	A'	339	324	12.30
11	A'	245	234	0.35
12	A"	1381	1321	8.92
13	A"	1250	1196	15.80
14	A"	1138	1089	180.14
15	A"	824	789	137.66
16	A"	397	380	1.84
17	A"	170	163	1.46
18	A"	74	71	0.88

Atom	x (Å)	y (Å)	z (Å)
C1	0.407	-0.228	0.000
C2	-0.355	1.090	0.000
H3	1.481	-0.062	0.000
H4	-1.429	0.925	0.000
Cl5	-0.007	-1.134	1.467
Cl6	-0.007	-1.134	-1.467
F7	-0.007	1.807	1.088
F8	-0.007	1.807	-1.088

	C1	C2	H3	H4	Cl5	Cl6	F7	F8
C1		1.5229	1.0865	2.1676	1.7734	1.7734	2.3448	2.3448
C2	1.5229		2.1676	1.0865	2.6877	2.6877	1.3485	1.3485
H3	1.0865	2.1676		3.0723	2.3483	2.3483	2.6254	2.6254
H4	2.1676	1.0865	3.0723		2.9006	2.9006	1.9960	1.9960
Cl5	1.7734	2.6877	2.3483	2.9006		2.9344	2.9661	3.8964
Cl6	1.7734	2.6877	2.3483	2.9006	2.9344		3.8964	2.9661
F7	2.3448	1.3485	2.6254	1.9960	2.9661	3.8964		2.1757
F8	2.3448	1.3485	2.6254	1.9960	3.8964	2.9661	2.1757

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	111.236	C1	C2	F7	109.346
C1	C2	F8	109.346	C2	C1	H3	111.236
C2	C1	Cl5	109.010	C2	C1	Cl6	109.010
H3	C1	Cl5	107.972	H3	C1	Cl6	107.972
H4	C2	F7	109.643	H4	C2	F8	109.643
Cl5	C1	Cl6	111.653	F7	C2	F8	107.550

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

using model chemistry: B1B95/TZVP

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	-0.159
2	C	0.214
3	H	0.225
4	H	0.137
5	Cl	-0.035
6	Cl	-0.035
7	F	-0.173
8	F	-0.173

	x	y	z	Total
	-0.053	-0.383	0.000	0.387
CHELPG
AIM
ESP

	x	y	z
x	5.198	0.164	0.000
y	0.164	6.543	0.000
z	0.000	0.000	8.338

<r²>	241.403
(<r²>)^1/2	15.537

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

using model chemistry: B1B95/TZVP

States and conformations

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