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	hartrees
Energy at 0K	-1197.561906
Energy at 298.15K	-1197.565407
HF Energy	-1197.561906
Nuclear repulsion energy	378.936225

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3148	3012	8.03
2	A'	3136	3000	7.63
3	A'	1428	1366	29.90
4	A'	1279	1224	1.48
5	A'	1145	1095	129.44
6	A'	1077	1030	18.84
7	A'	805	770	30.52
8	A'	581	556	6.85
9	A'	405	387	15.91
10	A'	346	331	7.81
11	A'	250	239	0.18
12	A"	1349	1290	5.87
13	A"	1229	1175	13.16
14	A"	1131	1081	171.65
15	A"	827	791	124.93
16	A"	399	381	1.34
17	A"	180	172	0.87
18	A"	69	66	0.77

Atom	x (Å)	y (Å)	z (Å)
C1	0.406	-0.227	0.000
C2	-0.357	1.099	0.000
H3	1.481	-0.063	0.000
H4	-1.433	0.935	0.000
Cl5	-0.007	-1.141	1.463
Cl6	-0.007	-1.141	-1.463
F7	-0.007	1.816	1.088
F8	-0.007	1.816	-1.088

	C1	C2	H3	H4	Cl5	Cl6	F7	F8
C1		1.5292	1.0881	2.1746	1.7737	1.7737	2.3505	2.3505
C2	1.5292		2.1746	1.0881	2.6978	2.6978	1.3491	1.3491
H3	1.0881	2.1746		3.0802	2.3487	2.3487	2.6319	2.6319
H4	2.1746	1.0881	3.0802		2.9124	2.9124	1.9981	1.9981
Cl5	1.7737	2.6978	2.3487	2.9124		2.9261	2.9802	3.9047
Cl6	1.7737	2.6978	2.3487	2.9124	2.9261		3.9047	2.9802
F7	2.3505	1.3491	2.6319	1.9981	2.9802	3.9047		2.1754
F8	2.3505	1.3491	2.6319	1.9981	3.9047	2.9802	2.1754

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	111.263	C1	C2	F7	109.338
C1	C2	F8	109.338	C2	C1	H3	111.263
C2	C1	Cl5	109.310	C2	C1	Cl6	109.310
H3	C1	Cl5	107.902	H3	C1	Cl6	107.902
H4	C2	F7	109.679	H4	C2	F8	109.679
Cl5	C1	Cl6	111.150	F7	C2	F8	107.462

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

using model chemistry: wB97X-D/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	0.143
2	C	0.571
3	H	0.197
4	H	0.350
5	Cl	-0.246
6	Cl	-0.246
7	F	-0.385
8	F	-0.385

	x	y	z	Total
	-0.048	-0.289	0.000	0.293
CHELPG
AIM
ESP

	x	y	z
x	6.882	0.065	0.000
y	0.065	8.301	0.000
z	0.000	0.000	9.653

<r²>	242.079
(<r²>)^1/2	15.559

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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