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	hartrees
Energy at 0K	-679.876762
Energy at 298.15K	-679.880335
HF Energy	-679.876762
Nuclear repulsion energy	268.154740

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3122	3086	17.85
2	A'	1316	1301	65.66
3	A'	1100	1088	199.72
4	A'	805	796	159.31
5	A'	731	723	117.77
6	A'	493	488	61.73
7	A'	434	429	49.09
8	A'	307	303	38.87
9	A'	228	226	1.01
10	A"	3232	3195	10.72
11	A"	917	907	211.84
12	A"	780	771	2.90
13	A"	430	425	0.15
14	A"	335	332	14.60
15	A"	202	200	2.14

Atom	x (Å)	y (Å)	z (Å)
P1	-0.023	0.130	0.000
C2	-0.504	1.689	0.000
F3	1.494	-0.440	0.000
F4	-0.504	-0.699	1.272
F5	-0.504	-0.699	-1.272
H6	-0.498	2.228	-0.944
H7	-0.498	2.228	0.944

	P1	C2	F3	F4	F5	H6	H7
P1		1.6315	1.6204	1.5930	1.5930	2.3494	2.3494
C2	1.6315		2.9197	2.7057	2.7057	1.0873	1.0873
F3	1.6204	2.9197		2.3828	2.3828	3.4611	3.4611
F4	1.5930	2.7057	2.3828		2.5450	3.6717	2.9456
F5	1.5930	2.7057	2.3828	2.5450		2.9456	3.6717
H6	2.3494	1.0873	3.4611	3.6717	2.9456		1.8880
H7	2.3494	1.0873	3.4611	2.9456	3.6717	1.8880

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H6	118.188	P1	C2	H7	118.188
C2	P1	F3	127.756	C2	P1	F4	114.085
C2	P1	F5	114.085	F3	P1	F4	95.718
F3	P1	F5	95.718	F4	P1	F5	106.026
H6	C2	H7	120.506

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

using model chemistry: PBEPBEultrafine/TZVP

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	0.854
2	C	-0.578
3	F	-0.217
4	F	-0.203
5	F	-0.203
6	H	0.173
7	H	0.173

	x	y	z	Total
	0.027	0.918	0.000	0.918
CHELPG
AIM
ESP

	x	y	z
x	4.754	-0.759	0.000
y	-0.759	6.334	0.000
z	0.000	0.000	4.526

<r²>	117.269
(<r²>)^1/2	10.829

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

using model chemistry: PBEPBEultrafine/TZVP

States and conformations

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