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	hartrees
Energy at 0K	-676.374407
Energy at 298.15K	-676.378417
HF Energy	-676.374407
Nuclear repulsion energy	274.008835

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3226	3097	17.11
2	A'	1440	1382	105.99
3	A'	1231	1182	201.28
4	A'	994	954	193.84
5	A'	862	827	44.05
6	A'	702	674	186.90
7	A'	472	453	51.88
8	A'	394	378	29.42
9	A'	274	263	0.10
10	A"	3319	3186	6.34
11	A"	1083	1039	196.60
12	A"	847	814	9.47
13	A"	446	428	1.41
14	A"	372	357	13.59
15	A"	156	150	0.28

Atom	x (Å)	y (Å)	z (Å)
P1	-0.027	0.120	0.000
C2	-0.483	1.655	0.000
F3	1.466	-0.374	0.000
F4	-0.483	-0.709	1.238
F5	-0.483	-0.709	-1.238
H6	-0.591	2.201	-0.928
H7	-0.591	2.201	0.928

	P1	C2	F3	F4	F5	H6	H7
P1		1.6015	1.5735	1.5584	1.5584	2.3473	2.3473
C2	1.6015		2.8144	2.6692	2.6692	1.0819	1.0819
F3	1.5735	2.8144		2.3339	2.3339	3.4245	3.4245
F4	1.5584	2.6692	2.3339		2.4757	3.6296	2.9292
F5	1.5584	2.6692	2.3339	2.4757		2.9292	3.6296
H6	2.3473	1.0819	3.4245	3.6296	2.9292		1.8558
H7	2.3473	1.0819	3.4245	2.9292	3.6296	1.8558

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H6	120.798	P1	C2	H7	120.798
C2	P1	F3	124.849	C2	P1	F4	115.277
C2	P1	F5	115.277	F3	P1	F4	96.352
F3	P1	F5	96.352	F4	P1	F5	105.182
H6	C2	H7	118.102

All results from a given calculation for PF₃CH₂ (phosphorane, trifluoromethylene-)

using model chemistry: HSEh1PBE/3-21G*

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	P	1.257
2	C	-0.963
3	F	-0.269
4	F	-0.262
5	F	-0.262
6	H	0.249
7	H	0.249

	x	y	z	Total
	0.049	0.374	0.000	0.377
CHELPG
AIM
ESP

	x	y	z
x	2.727	-0.654	0.000
y	-0.654	4.561	0.000
z	0.000	0.000	3.255

<r²>	112.681
(<r²>)^1/2	10.615

All results from a given calculation for PF3CH2 (phosphorane, trifluoromethylene-)

using model chemistry: HSEh1PBE/3-21G*

States and conformations

All results from a given calculation for PF₃CH₂ (phosphorane, trifluoromethylene-)