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	hartrees
Energy at 0K	-476.964984
Energy at 298.15K	-476.968950
HF Energy	-476.964984
Nuclear repulsion energy	265.705604

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3078	2975	0.00
2	A_g	1457	1408	0.00
3	A_g	1147	1109	0.00
4	A_g	1107	1070	0.00
5	A_g	623	602	0.00
6	A_g	359	347	0.00
7	A_u	1350	1305	24.83
8	A_u	1133	1095	404.18
9	A_u	205	198	2.24
10	A_u	79	77	2.11
11	B_g	1381	1335	0.00
12	B_g	1098	1062	0.00
13	B_g	480	464	0.00
14	B_u	3090	2987	44.62
15	B_u	1324	1280	23.82
16	B_u	1128	1090	221.48
17	B_u	540	522	8.74
18	B_u	411	397	46.40

Atom	x (Å)	y (Å)	z (Å)
C1	-0.245	0.722	0.000
C2	0.245	-0.722	0.000
H3	-1.334	0.786	0.000
H4	1.334	-0.786	0.000
F5	0.245	1.348	1.100
F6	0.245	1.348	-1.100
F7	-0.245	-1.348	1.100
F8	-0.245	-1.348	-1.100

	C1	C2	H3	H4	F5	F6	F7	F8
C1		1.5253	1.0913	2.1835	1.3573	1.3573	2.3448	2.3448
C2	1.5253		2.1835	1.0913	2.3448	2.3448	1.3573	1.3573
H3	1.0913	2.1835		3.0969	2.0052	2.0052	2.6366	2.6366
H4	2.1835	1.0913	3.0969		2.6366	2.6366	2.0052	2.0052
F5	1.3573	2.3448	2.0052	2.6366		2.2002	2.7410	3.5148
F6	1.3573	2.3448	2.0052	2.6366	2.2002		3.5148	2.7410
F7	2.3448	1.3573	2.6366	2.0052	2.7410	3.5148		2.2002
F8	2.3448	1.3573	2.6366	2.0052	3.5148	2.7410	2.2002

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	112.061	C1	C2	F7	108.728
C1	C2	F8	108.728	C2	C1	H3	112.061
C2	C1	F5	108.728	C2	C1	F6	108.728
H3	C1	F5	109.475	H3	C1	F6	109.475
H4	C2	F7	109.475	H4	C2	F8	109.475
F5	C1	F6	108.296	F7	C2	F8	108.296

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

using model chemistry: B3LYPultrafine/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	0.336
2	C	0.336
3	H	0.051
4	H	0.051
5	F	-0.194
6	F	-0.194
7	F	-0.194
8	F	-0.194

	x	y	z
x	3.819	0.022	0.000
y	0.022	4.026	0.000
z	0.000	0.000	4.127

<r²>	143.558
(<r²>)^1/2	11.982

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

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

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