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	hartrees
Energy at 0K	-797.966321
Energy at 298.15K
HF Energy	-797.966321
Nuclear repulsion energy	251.465969

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	1114	1066	490.48	1.29	0.73	0.84
2	A₁	796	762	45.57	5.56	0.01	0.02
3	A₁	475	455	0.33	5.14	0.34	0.51
4	E	1251	1197	305.28	0.55	0.75	0.86
4	E	1251	1197	305.23	0.56	0.75	0.86
5	E	564	540	2.05	1.02	0.75	0.86
5	E	564	540	2.05	1.02	0.75	0.86
6	E	346	331	0.03	1.18	0.75	0.86
6	E	346	331	0.03	1.18	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.352
Cl2	0.000	0.000	1.405
F3	0.000	1.238	-0.807
F4	1.072	-0.619	-0.807
F5	-1.072	-0.619	-0.807

	C1	Cl2	F3	F4	F5
C1		1.7569	1.3193	1.3193	1.3193
Cl2	1.7569		2.5350	2.5350	2.5350
F3	1.3193	2.5350		2.1449	2.1449
F4	1.3193	2.5350	2.1449		2.1449
F5	1.3193	2.5350	2.1449	2.1449

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	F3	110.173	Cl2	C1	F4	110.173
Cl2	C1	F5	110.173	F3	C1	F4	108.760
F3	C1	F5	108.760	F4	C1	F5	108.760

All results from a given calculation for CF₃Cl (Methane, chlorotrifluoro-)

using model chemistry: B1B95/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	0.444
2	Cl	-0.091
3	F	-0.117
4	F	-0.117
5	F	-0.117

	x	y	z	Total
	0.000	0.000	0.286	0.286
CHELPG
AIM
ESP

	x	y	z
x	3.252	0.000	0.000
y	0.000	3.253	-0.000
z	0.000	-0.000	4.728

<r²>	113.568
(<r²>)^1/2	10.657

All results from a given calculation for CF3Cl (Methane, chlorotrifluoro-)

using model chemistry: B1B95/cc-pVTZ

States and conformations

All results from a given calculation for CF₃Cl (Methane, chlorotrifluoro-)