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	hartrees
Energy at 0K	-680.067355
Energy at 298.15K	-680.071099
HF Energy	-680.067355
Nuclear repulsion energy	271.416419

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3212	3084	17.65
2	A'	1368	1314	71.81
3	A'	1138	1093	225.39
4	A'	865	830	185.57
5	A'	784	753	97.35
6	A'	524	504	79.65
7	A'	455	437	53.28
8	A'	344	330	38.66
9	A'	247	237	0.86
10	A"	3324	3192	11.94
11	A"	971	932	235.49
12	A"	805	773	0.00
13	A"	440	422	0.11
14	A"	351	337	14.33
15	A"	192	185	1.09

Atom	x (Å)	y (Å)	z (Å)
P1	-0.025	0.125	0.000
C2	-0.494	1.675	0.000
F3	1.475	-0.418	0.000
F4	-0.494	-0.699	1.255
F5	-0.494	-0.699	-1.255
H6	-0.526	2.210	-0.940
H7	-0.526	2.210	0.940

	P1	C2	F3	F4	F5	H6	H7
P1		1.6189	1.5956	1.5722	1.5722	2.3412	2.3412
C2	1.6189		2.8730	2.6847	2.6847	1.0823	1.0823
F3	1.5956	2.8730		2.3512	2.3512	3.4341	3.4341
F4	1.5722	2.6847	2.3512		2.5091	3.6440	2.9258
F5	1.5722	2.6847	2.3512	2.5091		2.9258	3.6440
H6	2.3412	1.0823	3.4341	3.6440	2.9258		1.8805
H7	2.3412	1.0823	3.4341	2.9258	3.6440	1.8805

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H6	118.813	P1	C2	H7	118.813
C2	P1	F3	126.701	C2	P1	F4	114.552
C2	P1	F5	114.552	F3	P1	F4	95.839
F3	P1	F5	95.839	F4	P1	F5	105.869
H6	C2	H7	120.621

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

using model chemistry: B3PW91/6-31+G**

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	1.517
2	C	-0.689
3	F	-0.377
4	F	-0.431
5	F	-0.431
6	H	0.206
7	H	0.206

	x	y	z	Total
	-0.029	0.841	0.000	0.841
CHELPG
AIM
ESP

	x	y	z
x	5.100	-0.606	0.000
y	-0.606	6.276	0.000
z	0.000	0.000	4.571

<r²>	114.937
(<r²>)^1/2	10.721

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

using model chemistry: B3PW91/6-31+G**

States and conformations

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