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	hartrees
Energy at 0K	-78.753242
Energy at 298.15K
HF Energy	-78.753242
Nuclear repulsion energy	73.528589

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	3156	3075	25.94	65.69	0.21	0.34
2	A₁	1034	1008	97.30	7.36	0.00	0.00
3	A₁	616	600	19.31	3.42	0.43	0.60
4	E	1340	1306	40.71	5.21	0.75	0.86
4	E	1340	1306	40.71	5.21	0.75	0.86
5	E	1060	1033	277.46	4.08	0.75	0.86
5	E	1060	1033	277.44	4.08	0.75	0.86
6	E	442	431	4.51	2.15	0.75	0.86
6	E	442	431	4.51	2.15	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.363
H2	0.000	0.000	1.456
F3	0.000	1.306	-0.135
F4	1.131	-0.653	-0.135
F5	-1.131	-0.653	-0.135

	C1	H2	F3	F4	F5
C1		1.0921	1.3978	1.3978	1.3978
H2	1.0921		2.0577	2.0577	2.0577
F3	1.3978	2.0577		2.2621	2.2621
F4	1.3978	2.0577	2.2621		2.2621
F5	1.3978	2.0577	2.2621	2.2621

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	110.875	H2	C1	F4	110.875
H2	C1	F5	110.875	F3	C1	F4	108.032
F3	C1	F5	108.032	F4	C1	F5	108.032

All results from a given calculation for CHF₃ (Methane, trifluoro-)

using model chemistry: B3LYP/CEP-121G

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	0.277
2	H	0.170
3	F	-0.149
4	F	-0.149
5	F	-0.149

	x	y	z	Total
	0.000	0.000	2.229	2.229
CHELPG
AIM
ESP

<r²>	52.481
(<r²>)^1/2	7.244

All results from a given calculation for CHF3 (Methane, trifluoro-)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for CHF₃ (Methane, trifluoro-)