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	hartrees
Energy at 0K	-476.680365
Energy at 298.15K	-476.684364
HF Energy	-476.680365
Nuclear repulsion energy	267.884121

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3085	2946	0.00
2	A_g	1484	1417	0.00
3	A_g	1182	1128	0.00
4	A_g	1133	1081	0.00
5	A_g	639	611	0.00
6	A_g	365	348	0.00
7	A_u	1382	1319	48.42
8	A_u	1205	1151	334.49
9	A_u	198	189	1.71
10	A_u	80	76	1.82
11	B_g	1410	1346	0.00
12	B_g	1170	1117	0.00
13	B_g	490	468	0.00
14	B_u	3098	2958	61.17
15	B_u	1333	1272	29.33
16	B_u	1179	1126	199.85
17	B_u	554	529	8.43
18	B_u	404	386	39.14

Atom	x (Å)	y (Å)	z (Å)
C1	-0.241	0.722	0.000
C2	0.241	-0.722	0.000
H3	-1.336	0.776	0.000
H4	1.336	-0.776	0.000
F5	0.241	1.336	1.091
F6	0.241	1.336	-1.091
F7	-0.241	-1.336	1.091
F8	-0.241	-1.336	-1.091

	C1	C2	H3	H4	F5	F6	F7	F8
C1		1.5229	1.0960	2.1754	1.3421	1.3421	2.3298	2.3298
C2	1.5229		2.1754	1.0960	2.3298	2.3298	1.3421	1.3421
H3	1.0960	2.1754		3.0900	1.9986	1.9986	2.6170	2.6170
H4	2.1754	1.0960	3.0900		2.6170	2.6170	1.9986	1.9986
F5	1.3421	2.3298	1.9986	2.6170		2.1825	2.7157	3.4841
F6	1.3421	2.3298	1.9986	2.6170	2.1825		3.4841	2.7157
F7	2.3298	1.3421	2.6170	1.9986	2.7157	3.4841		2.1825
F8	2.3298	1.3421	2.6170	1.9986	3.4841	2.7157	2.1825

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	111.283	C1	C2	F7	108.652
C1	C2	F8	108.652	C2	C1	H3	111.283
C2	C1	F5	108.652	C2	C1	F6	108.652
H3	C1	F5	109.702	H3	C1	F6	109.702
H4	C2	F7	109.702	H4	C2	F8	109.702
F5	C1	F6	108.801	F7	C2	F8	108.801

All results from a given calculation for CHF₂CHF₂ (1,1,2,2-tetrafluoroethane)

using model chemistry: mPW1PW91/6-31G(2df,p)

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.097
2	C	0.097
3	H	0.131
4	H	0.131
5	F	-0.114
6	F	-0.114
7	F	-0.114
8	F	-0.114

	x	y	z
x	3.790	-0.025	0.000
y	-0.025	3.925	0.000
z	0.000	0.000	3.927

<r²>	140.839
(<r²>)^1/2	11.868

All results from a given calculation for CHF2CHF2 (1,1,2,2-tetrafluoroethane)

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for CHF₂CHF₂ (1,1,2,2-tetrafluoroethane)