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	hartrees
Energy at 0K	-1197.484552
Energy at 298.15K	-1197.488011
HF Energy	-1197.484552
Nuclear repulsion energy	379.774324

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3177	3016	9.09
2	A'	3164	3003	15.83
3	A'	1437	1364	42.85
4	A'	1272	1208	1.49
5	A'	1164	1105	124.83
6	A'	1098	1043	17.74
7	A'	809	768	34.47
8	A'	575	546	8.10
9	A'	396	376	14.28
10	A'	344	326	11.92
11	A'	249	237	0.46
12	A"	1412	1340	20.95
13	A"	1278	1214	21.44
14	A"	1191	1130	142.72
15	A"	833	791	143.69
16	A"	399	379	1.97
17	A"	170	161	1.28
18	A"	77	73	0.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.399	-0.227	0.000
C2	-0.361	1.096	0.000
H3	1.475	-0.056	0.000
H4	-1.437	0.925	0.000
Cl5	-0.005	-1.133	1.466
Cl6	-0.005	-1.133	-1.466
F7	-0.005	1.801	1.092
F8	-0.005	1.801	-1.092

	C1	C2	H3	H4	Cl5	Cl6	F7	F8
C1		1.5257	1.0900	2.1676	1.7700	1.7700	2.3384	2.3384
C2	1.5257		2.1676	1.0900	2.6916	2.6916	1.3474	1.3474
H3	1.0900	2.1676		3.0733	2.3453	2.3453	2.6139	2.6139
H4	2.1676	1.0900	3.0733		2.9044	2.9044	2.0025	2.0025
Cl5	1.7700	2.6916	2.3453	2.9044		2.9319	2.9578	3.8924
Cl6	1.7700	2.6916	2.3453	2.9044	2.9319		3.8924	2.9578
F7	2.3384	1.3474	2.6139	2.0025	2.9578	3.8924		2.1836
F8	2.3384	1.3474	2.6139	2.0025	3.8924	2.9578	2.1836

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	110.829	C1	C2	F7	108.804
C1	C2	F8	108.804	C2	C1	H3	110.829
C2	C1	Cl5	109.287	C2	C1	Cl6	109.287
H3	C1	Cl5	107.799	H3	C1	Cl6	107.799
H4	C2	F7	110.045	H4	C2	F8	110.045
Cl5	C1	Cl6	111.832	F7	C2	F8	108.257

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

using model chemistry: B1B95/6-31G*

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	-0.449
2	C	0.480
3	H	0.278
4	H	0.176
5	Cl	0.027
6	Cl	0.027
7	F	-0.269
8	F	-0.269

	x	y	z	Total
	0.031	0.079	0.000	0.085
CHELPG
AIM
ESP

	x	y	z
x	4.590	0.144	0.000
y	0.144	5.920	0.000
z	0.000	0.000	7.618

<r²>	240.468
(<r²>)^1/2	15.507

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

using model chemistry: B1B95/6-31G*

States and conformations

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