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State	Conformation	minimum conformation	conformer description	state description
1	1	no	D3H	¹A₁^'
1	2	yes	C2V	¹A₁

	hartrees
Energy at 0K	-754.025657
Energy at 298.15K	-754.026111
HF Energy	-753.585916
Nuclear repulsion energy	172.267436

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	479	446	0.00
2	A₂"	347	323	32.71
3	E'	119	111	0.71
3	E'	119	111	0.71
4	E'	560	521	57.29
4	E'	560	521	57.29

Atom	x (Å)	y (Å)
Cl1	0.000	0.000
F2	0.000	1.841
F3	1.594	-0.920
F4	-1.594	-0.920

	Cl1	F2	F3	F4
Cl1		1.8409	1.8409	1.8409
F2	1.8409		3.1886	3.1886
F3	1.8409	3.1886		3.1886
F4	1.8409	3.1886	3.1886

All results from a given calculation for ClF₃ (Chlorine trifluoride)

using model chemistry: CID/3-21G

States and conformations

Conformer 1 (D3H)

Conformer 2 (C2V)

	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	-754.049979
Energy at 298.15K	-754.051101
HF Energy	-753.636820
Nuclear repulsion energy	185.071035

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	680	633	4.62
2	A₁	490	456	0.24
3	A₁	296	276	25.25
4	B₁	266	248	24.77
5	B₂	731	681	205.14
6	B₂	368	343	2.74

Atom	y (Å)	z (Å)
Cl1	0.000	0.445
F2	0.000	-1.287
F3	1.791	0.223
F4	-1.791	0.223

	Cl1	F2	F3	F4
Cl1		1.7317	1.8043	1.8043
F2	1.7317		2.3421	2.3421
F3	1.8043	2.3421		3.5812
F4	1.8043	2.3421	3.5812

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
F2	Cl1	F3	120.000		F2	Cl1	F4	120.000
F3	Cl1	F4	120.000

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
F2	Cl1	F3	82.934		F2	Cl1	F4	82.934
F3	Cl1	F4	165.868

All results from a given calculation for ClF3 (Chlorine trifluoride)

using model chemistry: CID/3-21G

States and conformations

Conformer 1 (D3H)

Conformer 2 (C2V)

All results from a given calculation for ClF₃ (Chlorine trifluoride)