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State	Conformation	minimum conformation	conformer description	state description
1	1	no	D4H	¹A_1G
1	2	yes	C2H	¹A_G

	hartrees
Energy at 0K	-546.760137
Energy at 298.15K
HF Energy	-545.934664
Nuclear repulsion energy	346.170430

Atom	x (Å)	y (Å)
C1	0.000	1.030
C2	1.030	0.000
C3	0.000	-1.030
C4	-1.030	0.000
F5	0.000	2.379
F6	2.379	0.000
F7	0.000	-2.379
F8	-2.379	0.000

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.4567	2.0600	1.4567	1.3494	2.5928	3.4095	2.5928
C2	1.4567		1.4567	2.0600	2.5928	1.3494	2.5928	3.4095
C3	2.0600	1.4567		1.4567	3.4095	2.5928	1.3494	2.5928
C4	1.4567	2.0600	1.4567		2.5928	3.4095	2.5928	1.3494
F5	1.3494	2.5928	3.4095	2.5928		3.3650	4.7589	3.3650
F6	2.5928	1.3494	2.5928	3.4095	3.3650		3.3650	4.7589
F7	3.4095	2.5928	1.3494	2.5928	4.7589	3.3650		3.3650
F8	2.5928	3.4095	2.5928	1.3494	3.3650	4.7589	3.3650

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	90.000	C1	C2	F6	135.000
C1	C4	C3	90.000	C1	C4	F8	135.000
C2	C1	C4	90.000	C2	C1	F5	135.000
C2	C3	C4	90.000	C2	C3	F7	135.000
C3	C2	F6	135.000	C3	C4	F8	135.000
C4	C1	F5	135.000	C4	C3	F7	135.000

All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)

using model chemistry: MP2=FULL/3-21G*

States and conformations

Conformer 1 (D4H)

Conformer 2 (C2H)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-546.868903
Energy at 298.15K	-546.868790
HF Energy	-546.015781
Nuclear repulsion energy	343.525389

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1843	1747	0.00
2	A_g	1163	1103	0.00
3	A_g	592	561	0.00
4	A_g	243	230	0.00
5	A_g	221	209	0.00
6	A_u	1312	1243	264.07
7	A_u	858	813	16.06
8	A_u	562	533	0.00
9	A_u	192	182	0.54
10	A_u	163	155	0.00
11	B_g	1417	1344	0.00
12	B_g	762	722	0.00
13	B_g	495	469	0.00
14	B_g	488	462	0.00
15	B_u	1799	1706	53.05
16	B_u	957	907	115.53
17	B_u	292	277	7.33
18	B_u	225	213	0.60

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.814	0.670
C2	0.000	-0.814	0.670
C3	0.000	-0.814	-0.670
C4	-0.000	0.814	-0.670
F5	0.000	1.705	1.686
F6	-0.000	-1.705	1.686
F7	-0.000	-1.705	-1.686
F8	0.000	1.705	-1.686

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.6278	2.1089	1.3407	1.3511	2.7161	3.4493	2.5190
C2	1.6278		1.3407	2.1089	2.7161	1.3511	2.5190	3.4493
C3	2.1089	1.3407		1.6278	3.4493	2.5190	1.3511	2.7161
C4	1.3407	2.1089	1.6278		2.5190	3.4493	2.7161	1.3511
F5	1.3511	2.7161	3.4493	2.5190		3.4107	4.7957	3.3713
F6	2.7161	1.3511	2.5190	3.4493	3.4107		3.3713	4.7957
F7	3.4493	2.5190	1.3511	2.7161	4.7957	3.3713		3.4107
F8	2.5190	3.4493	2.7161	1.3511	3.3713	4.7957	3.4107

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	90.000	C1	C2	F6	131.283
C1	C4	C3	90.000	C1	C4	F8	138.717
C2	C1	C4	90.000	C2	C1	F5	131.283
C2	C3	C4	90.000	C2	C3	F7	138.717
C3	C2	F6	138.717	C3	C4	F8	131.283
C4	C1	F5	138.717	C4	C3	F7	131.283

All results from a given calculation for C4F4 (tetrafluorcyclobutadiene)

using model chemistry: MP2=FULL/3-21G*

States and conformations

Conformer 1 (D4H)

Conformer 2 (C2H)

All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)