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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	-758.607489
Energy at 298.15K
HF Energy	-757.592671
Nuclear repulsion energy	186.027859

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	595	566	0.00
2	A₂"	470	447	32.98
3	E'	619	590	342.19
3	E'	619	590	342.19
4	E'	178i	169i	7.34
4	E'	178i	169i	7.34

Atom	x (Å)	y (Å)
Cl1	0.000	0.000
F2	0.000	1.705
F3	1.476	-0.852
F4	-1.476	-0.852

	Cl1	F2	F3	F4
Cl1		1.7048	1.7048	1.7048
F2	1.7048		2.9527	2.9527
F3	1.7048	2.9527		2.9527
F4	1.7048	2.9527	2.9527

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

using model chemistry: CCD/cc-pV(T+d)Z

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	-758.659814
Energy at 298.15K	-758.661363
HF Energy	-757.667823
Nuclear repulsion energy	198.543329

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	822	783	49.97
2	A₁	582	554	2.44
3	A₁	369	351	16.44
4	B₁	353	336	19.15
5	B₂	764	727	543.91
6	B₂	474	451	0.66

Atom	y (Å)	z (Å)
Cl1	0.000	0.363
F2	0.000	-1.223
F3	1.675	0.269
F4	-1.675	0.269

	Cl1	F2	F3	F4
Cl1		1.5861	1.6781	1.6781
F2	1.5861		2.2435	2.2435
F3	1.6781	2.2435		3.3509
F4	1.6781	2.2435	3.3509

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	86.783		F2	Cl1	F4	86.783
F3	Cl1	F4	173.566

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

using model chemistry: CCD/cc-pV(T+d)Z

States and conformations

Conformer 1 (D3H)

Conformer 2 (C2V)

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