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	hartrees
Energy at 0K	-680.042396
Energy at 298.15K	-680.046209
HF Energy	-680.042396
Nuclear repulsion energy	272.302423

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3222	3082	14.81
2	A'	1398	1338	75.54
3	A'	1161	1111	202.08
4	A'	904	865	172.42
5	A'	808	773	69.14
6	A'	543	519	96.99
7	A'	459	439	49.36
8	A'	356	341	41.50
9	A'	252	241	0.46
10	A"	3325	3181	6.59
11	A"	1009	965	210.08
12	A"	820	784	1.04
13	A"	446	427	0.02
14	A"	359	344	13.99
15	A"	197	189	1.16

Atom	x (Å)	y (Å)	z (Å)
P1	-0.024	0.122	0.000
C2	-0.493	1.669	0.000
F3	1.470	-0.416	0.000
F4	-0.493	-0.695	1.251
F5	-0.493	-0.695	-1.251
H6	-0.523	2.211	-0.937
H7	-0.523	2.211	0.937

	P1	C2	F3	F4	F5	H6	H7
P1		1.6163	1.5879	1.5662	1.5662	2.3432	2.3432
C2	1.6163		2.8632	2.6746	2.6746	1.0826	1.0826
F3	1.5879	2.8632		2.3444	2.3444	3.4280	3.4280
F4	1.5662	2.6746	2.3444		2.5028	3.6377	2.9231
F5	1.5662	2.6746	2.3444	2.5028		2.9231	3.6377
H6	2.3432	1.0826	3.4280	3.6377	2.9231		1.8731
H7	2.3432	1.0826	3.4280	2.9231	3.6377	1.8731

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H6	119.177	P1	C2	H7	119.177
C2	P1	F3	126.648	C2	P1	F4	114.357
C2	P1	F5	114.357	F3	P1	F4	96.021
F3	P1	F5	96.021	F4	P1	F5	106.074
H6	C2	H7	119.789

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

using model chemistry: B3PW91/6-31G*

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	1.161
2	C	-0.729
3	F	-0.294
4	F	-0.288
5	F	-0.288
6	H	0.219
7	H	0.219

	x	y	z	Total
	0.107	0.577	0.000	0.587
CHELPG
AIM
ESP

	x	y	z
x	3.649	-0.680	0.000
y	-0.680	5.310	0.000
z	0.000	0.000	3.876

<r²>	113.718
(<r²>)^1/2	10.664

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

using model chemistry: B3PW91/6-31G*

States and conformations

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