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	hartrees
Energy at 0K	-1195.860600
Energy at 298.15K	-1195.864112
HF Energy	-1194.812991
Nuclear repulsion energy	376.433437

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3173	3173	9.03
2	A'	3156	3156	3.35
3	A'	1424	1424	36.57
4	A'	1253	1253	1.87
5	A'	1159	1159	79.16
6	A'	1078	1078	51.94
7	A'	802	802	29.38
8	A'	565	565	6.40
9	A'	399	399	16.26
10	A'	344	344	9.98
11	A'	252	252	0.13
12	A"	1363	1363	7.16
13	A"	1242	1242	17.54
14	A"	1130	1130	157.20
15	A"	838	838	107.67
16	A"	400	400	0.85
17	A"	182	182	0.94
18	A"	79	79	0.84

Atom	x (Å)	y (Å)	z (Å)
C1	0.414	-0.226	0.000
C2	-0.361	1.093	0.000
H3	1.499	-0.058	0.000
H4	-1.446	0.926	0.000
Cl5	-0.007	-1.145	1.473
Cl6	-0.007	-1.145	-1.473
F7	-0.007	1.825	1.099
F8	-0.007	1.825	-1.099

	C1	C2	H3	H4	Cl5	Cl6	F7	F8
C1		1.5301	1.0977	2.1876	1.7866	1.7866	2.3647	2.3647
C2	1.5301		2.1876	1.0977	2.7029	2.7029	1.3667	1.3667
H3	1.0977	2.1876		3.1047	2.3705	2.3705	2.6501	2.6501
H4	2.1876	1.0977	3.1047		2.9202	2.9202	2.0213	2.0213
Cl5	1.7866	2.7029	2.3705	2.9202		2.9461	2.9936	3.9289
Cl6	1.7866	2.7029	2.3705	2.9202	2.9461		3.9289	2.9936
F7	2.3647	1.3667	2.6501	2.0213	2.9936	3.9289		2.1976
F8	2.3647	1.3667	2.6501	2.0213	3.9289	2.9936	2.1976

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	111.648	C1	C2	F7	109.304
C1	C2	F8	109.304	C2	C1	H3	111.648
C2	C1	Cl5	108.912	C2	C1	Cl6	108.912
H3	C1	Cl5	108.154	H3	C1	Cl6	108.154
H4	C2	F7	109.726	H4	C2	F8	109.726
Cl5	C1	Cl6	111.074	F7	C2	F8	107.019

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

using model chemistry: CCSD=FULL/aug-cc-pVDZ

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

using model chemistry: CCSD=FULL/aug-cc-pVDZ

States and conformations

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