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	hartrees
Energy at 0K	-1197.677539
Energy at 298.15K	-1197.681004
HF Energy	-1197.677539
Nuclear repulsion energy	380.714042

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3149	3018	8.94
2	A'	3136	3005	6.29
3	A'	1408	1349	33.38
4	A'	1255	1203	3.33
5	A'	1146	1098	120.00
6	A'	1082	1037	23.04
7	A'	803	770	29.46
8	A'	578	554	6.90
9	A'	396	380	13.61
10	A'	335	321	10.59
11	A'	244	234	0.28
12	A"	1360	1303	6.74
13	A"	1234	1182	14.39
14	A"	1138	1091	172.06
15	A"	826	792	126.48
16	A"	398	381	1.37
17	A"	170	163	0.82
18	A"	76	73	0.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.407	-0.229	0.000
C2	-0.356	1.086	0.000
H3	1.480	-0.062	0.000
H4	-1.429	0.920	0.000
Cl5	-0.007	-1.131	1.459
Cl6	-0.007	-1.131	-1.459
F7	-0.007	1.803	1.086
F8	-0.007	1.803	-1.086

	C1	C2	H3	H4	Cl5	Cl6	F7	F8
C1		1.5204	1.0859	2.1654	1.7643	1.7643	2.3411	2.3411
C2	1.5204		2.1654	1.0859	2.6771	2.6771	1.3476	1.3476
H3	1.0859	2.1654		3.0700	2.3412	2.3412	2.6211	2.6211
H4	2.1654	1.0859	3.0700		2.8906	2.8906	1.9959	1.9959
Cl5	1.7643	2.6771	2.3412	2.8906		2.9170	2.9580	3.8843
Cl6	1.7643	2.6771	2.3412	2.8906	2.9170		3.8843	2.9580
F7	2.3411	1.3476	2.6211	1.9959	2.9580	3.8843		2.1729
F8	2.3411	1.3476	2.6211	1.9959	3.8843	2.9580	2.1729

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	111.275	C1	C2	F7	109.281
C1	C2	F8	109.281	C2	C1	H3	111.275
C2	C1	Cl5	108.954	C2	C1	Cl6	108.954
H3	C1	Cl5	108.078	H3	C1	Cl6	108.078
H4	C2	F7	109.733	H4	C2	F8	109.733
Cl5	C1	Cl6	111.516	F7	C2	F8	107.455

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

using model chemistry: B1B95/aug-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	0.050
2	C	0.353
3	H	0.258
4	H	0.435
5	Cl	-0.208
6	Cl	-0.208
7	F	-0.340
8	F	-0.340

	x	y	z	Total
	-0.057	-0.367	0.000	0.372
CHELPG
AIM
ESP

	x	y	z
x	6.803	0.065	0.000
y	0.065	8.258	0.000
z	0.000	0.000	9.647

<r²>	239.793
(<r²>)^1/2	15.485

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

using model chemistry: B1B95/aug-cc-pVTZ

States and conformations

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