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	hartrees
Energy at 0K	-476.504782
Energy at 298.15K	-476.508609
HF Energy	-476.504782
Nuclear repulsion energy	263.650605

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2995	2975	0.00
2	A_g	1390	1381	0.00
3	A_g	1100	1093	0.00
4	A_g	1066	1059	0.00
5	A_g	600	596	0.00
6	A_g	346	343	0.00
7	A_u	1284	1276	14.69
8	A_u	1078	1071	421.48
9	A_u	197	196	1.63
10	A_u	76	76	1.89
11	B_g	1313	1305	0.00
12	B_g	1039	1032	0.00
13	B_g	460	457	0.00
14	B_u	3006	2987	38.86
15	B_u	1268	1260	17.50
16	B_u	1083	1076	208.83
17	B_u	518	515	7.43
18	B_u	394	391	40.84

Atom	x (Å)	y (Å)	z (Å)
C1	-0.247	0.726	0.000
C2	0.247	-0.726	0.000
H3	-1.346	0.795	0.000
H4	1.346	-0.795	0.000
F5	0.247	1.358	1.109
F6	0.247	1.358	-1.109
F7	-0.247	-1.358	1.109
F8	-0.247	-1.358	-1.109

	C1	C2	H3	H4	F5	F6	F7	F8
C1		1.5341	1.1016	2.2028	1.3685	1.3685	2.3613	2.3613
C2	1.5341		2.2028	1.1016	2.3613	2.3613	1.3685	1.3685
H3	1.1016	2.2028		3.1271	2.0210	2.0210	2.6602	2.6602
H4	2.2028	1.1016	3.1271		2.6602	2.6602	2.0210	2.0210
F5	1.3685	2.3613	2.0210	2.6602		2.2179	2.7614	3.5418
F6	1.3685	2.3613	2.0210	2.6602	2.2179		3.5418	2.7614
F7	2.3613	1.3685	2.6602	2.0210	2.7614	3.5418		2.2179
F8	2.3613	1.3685	2.6602	2.0210	3.5418	2.7614	2.2179

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	112.349	C1	C2	F7	108.746
C1	C2	F8	108.746	C2	C1	H3	112.349
C2	C1	F5	108.746	C2	C1	F6	108.746
H3	C1	F5	109.330	H3	C1	F6	109.330
H4	C2	F7	109.330	H4	C2	F8	109.330
F5	C1	F6	108.251	F7	C2	F8	108.251

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

using model chemistry: PBEPBE/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	0.440
2	C	0.440
3	H	0.236
4	H	0.236
5	F	-0.338
6	F	-0.338
7	F	-0.338
8	F	-0.338

	x	y	z
x	4.652	0.075	0.000
y	0.075	5.071	0.000
z	0.000	0.000	5.144

<r²>	145.769
(<r²>)^1/2	12.073

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

using model chemistry: PBEPBE/aug-cc-pVTZ

States and conformations

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