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	hartrees
Energy at 0K	-679.777442
Energy at 298.15K	-679.780901
HF Energy	-679.777442
Nuclear repulsion energy	265.252703

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3119	3100	16.35
2	A'	1297	1289	52.49
3	A'	1085	1079	178.78
4	A'	794	789	134.20
5	A'	719	715	107.96
6	A'	478	475	49.00
7	A'	410	408	40.92
8	A'	283	282	29.43
9	A'	215	214	1.12
10	A"	3240	3221	9.46
11	A"	907	901	175.69
12	A"	777	772	4.71
13	A"	417	415	0.64
14	A"	321	319	12.44
15	A"	204	202	2.53

Atom	x (Å)	y (Å)	z (Å)
P1	-0.024	0.139	0.000
C2	-0.510	1.708	0.000
F3	1.502	-0.473	0.000
F4	-0.510	-0.699	1.290
F5	-0.510	-0.699	-1.290
H6	-0.459	2.246	-0.952
H7	-0.459	2.246	0.952

	P1	C2	F3	F4	F5	H6	H7
P1		1.6423	1.6442	1.6131	1.6131	2.3523	2.3523
C2	1.6423		2.9675	2.7304	2.7304	1.0946	1.0946
F3	1.6442	2.9675		2.4009	2.4009	3.4849	3.4849
F4	1.6131	2.7304	2.4009		2.5792	3.7011	2.9645
F5	1.6131	2.7304	2.4009	2.5792		2.9645	3.7011
H6	2.3523	1.0946	3.4849	3.7011	2.9645		1.9037
H7	2.3523	1.0946	3.4849	2.9645	3.7011	1.9037

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H6	117.104	P1	C2	H7	117.104
C2	P1	F3	129.090	C2	P1	F4	114.009
C2	P1	F5	114.009	F3	P1	F4	94.961
F3	P1	F5	94.961	F4	P1	F5	106.155
H6	C2	H7	120.820

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

using model chemistry: PBEPBE/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	1.716
2	C	0.395
3	F	-0.464
4	F	-0.468
5	F	-0.468
6	H	-0.356
7	H	-0.356

	x	y	z	Total
	-0.020	1.096	0.000	1.096
CHELPG
AIM
ESP

	x	y	z
x	6.109	-0.734	0.000
y	-0.734	7.269	0.000
z	0.000	0.000	5.582

<r²>	119.266
(<r²>)^1/2	10.921

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

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

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