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	hartrees
Energy at 0K	-679.940836
Energy at 298.15K	-679.944659
HF Energy	-679.940836
Nuclear repulsion energy	274.811379

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3201	3077	17.39
2	A'	1363	1310	82.33
3	A'	1148	1104	221.99
4	A'	889	855	158.68
5	A'	813	782	82.28
6	A'	502	483	53.87
7	A'	468	450	63.27
8	A'	364	350	40.64
9	A'	261	251	0.71
10	A"	3309	3181	9.13
11	A"	987	949	201.84
12	A"	799	768	0.38
13	A"	443	426	0.69
14	A"	358	345	12.43
15	A"	187	179	0.76

Atom	x (Å)	y (Å)	z (Å)
P1	-0.025	0.117	0.000
C2	-0.489	1.662	0.000
F3	1.459	-0.396	0.000
F4	-0.489	-0.698	1.232
F5	-0.489	-0.698	-1.232
H6	-0.511	2.196	-0.938
H7	-0.511	2.196	0.938

	P1	C2	F3	F4	F5	H6	H7
P1		1.6125	1.5702	1.5487	1.5487	2.3309	2.3309
C2	1.6125		2.8333	2.6621	2.6621	1.0791	1.0791
F3	1.5702	2.8333		2.3245	2.3245	3.3871	3.3871
F4	1.5487	2.6621	2.3245		2.4646	3.6168	2.9085
F5	1.5487	2.6621	2.3245	2.4646		2.9085	3.6168
H6	2.3309	1.0791	3.3871	3.6168	2.9085		1.8753
H7	2.3309	1.0791	3.3871	2.9085	3.6168	1.8753

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H6	118.649	P1	C2	H7	118.649
C2	P1	F3	125.795	C2	P1	F4	114.714
C2	P1	F5	114.714	F3	P1	F4	96.370
F3	P1	F5	96.370	F4	P1	F5	105.440
H6	C2	H7	120.663

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

using model chemistry: PBE1PBE/aug-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	P	1.885
2	C	-1.186
3	F	-0.501
4	F	-0.485
5	F	-0.485
6	H	0.386
7	H	0.386

	x	y	z	Total
	0.076	0.416	0.000	0.423
CHELPG
AIM
ESP

	x	y	z
x	5.594	-0.474	0.000
y	-0.474	6.485	0.000
z	0.000	0.000	5.115

<r²>	112.649
(<r²>)^1/2	10.614

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

using model chemistry: PBE1PBE/aug-cc-pVTZ

States and conformations

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