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	hartrees
Energy at 0K	-679.896097
Energy at 298.15K	-679.899771
HF Energy	-679.604304
Nuclear repulsion energy	268.188025

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3204	3204	15.45
2	A'	1364	1364	49.76
3	A'	1122	1122	211.43
4	A'	838	838	150.57
5	A'	760	760	104.42
6	A'	509	509	55.99
7	A'	435	435	49.40
8	A'	317	317	34.08
9	A'	231	231	1.14
10	A"	3326	3326	9.09
11	A"	950	950	192.24
12	A"	813	813	2.84
13	A"	434	434	0.12
14	A"	341	341	16.00
15	A"	208	208	1.70

Atom	x (Å)	y (Å)	z (Å)
P1	-0.025	0.135	0.000
C2	-0.502	1.697	0.000
F3	1.486	-0.452	0.000
F4	-0.502	-0.700	1.271
F5	-0.502	-0.700	-1.271
H6	-0.478	2.230	-0.946
H7	-0.478	2.230	0.946

	P1	C2	F3	F4	F5	H6	H7
P1		1.6322	1.6213	1.5940	1.5940	2.3424	2.3424
C2	1.6322		2.9269	2.7130	2.7130	1.0864	1.0864
F3	1.6213	2.9269		2.3722	2.3722	3.4562	3.4562
F4	1.5940	2.7130	2.3722		2.5421	3.6745	2.9480
F5	1.5940	2.7130	2.3722	2.5421		2.9480	3.6745
H6	2.3424	1.0864	3.4562	3.6745	2.9480		1.8926
H7	2.3424	1.0864	3.4562	2.9480	3.6745	1.8926

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H6	117.586	P1	C2	H7	117.586
C2	P1	F3	128.213	C2	P1	F4	114.469
C2	P1	F5	114.469	F3	P1	F4	95.082
F3	P1	F5	95.082	F4	P1	F5	105.765
H6	C2	H7	121.162

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

using model chemistry: B2PLYP/aug-cc-pVDZ

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	1.999
2	C	0.406
3	F	-0.550
4	F	-0.554
5	F	-0.554
6	H	-0.373
7	H	-0.373

	x	y	z	Total
	-0.018	0.967	0.000	0.967
CHELPG
AIM
ESP

	x	y	z
x	5.779	-0.656	0.000
y	-0.656	6.822	0.000
z	0.000	0.000	5.241

<r²>	117.434
(<r²>)^1/2	10.837

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

using model chemistry: B2PLYP/aug-cc-pVDZ

States and conformations

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