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	hartrees
Energy at 0K	-680.254533
Energy at 298.15K	-680.258396
HF Energy	-680.254533
Nuclear repulsion energy	273.522459

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3207	3068	18.71
2	A'	1378	1318	99.67
3	A'	1164	1114	216.69
4	A'	879	841	187.66
5	A'	800	765	101.00
6	A'	541	517	96.29
7	A'	468	448	60.19
8	A'	366	350	43.36
9	A'	258	246	0.76
10	A"	3316	3172	11.50
11	A"	981	938	236.62
12	A"	807	772	0.72
13	A"	447	428	0.12
14	A"	363	347	16.52
15	A"	198	189	1.39

Atom	x (Å)	y (Å)	z (Å)
P1	-0.023	0.122	0.000
C2	-0.492	1.659	0.000
F3	1.468	-0.406	0.000
F4	-0.492	-0.696	1.242
F5	-0.492	-0.696	-1.242
H6	-0.523	2.196	-0.936
H7	-0.523	2.196	0.936

	P1	C2	F3	F4	F5	H6	H7
P1		1.6068	1.5820	1.5595	1.5595	2.3293	2.3293
C2	1.6068		2.8470	2.6630	2.6630	1.0793	1.0793
F3	1.5820	2.8470		2.3382	2.3382	3.4073	3.4073
F4	1.5595	2.6630	2.3382		2.4835	3.6206	2.9086
F5	1.5595	2.6630	2.3382	2.4835		2.9086	3.6206
H6	2.3293	1.0793	3.4073	3.6206	2.9086		1.8720
H7	2.3293	1.0793	3.4073	2.9086	3.6206	1.8720

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H6	118.947	P1	C2	H7	118.947
C2	P1	F3	126.460	C2	P1	F4	114.490
C2	P1	F5	114.490	F3	P1	F4	96.200
F3	P1	F5	96.200	F4	P1	F5	105.551
H6	C2	H7	120.266

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

using model chemistry: mPW1PW91/6-311G**

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	1.349
2	C	-0.755
3	F	-0.327
4	F	-0.317
5	F	-0.317
6	H	0.183
7	H	0.183

	x	y	z	Total
	0.022	0.805	0.000	0.806
CHELPG
AIM
ESP

	x	y	z
x	3.754	-0.676	0.000
y	-0.676	5.329	0.000
z	0.000	0.000	3.822

<r²>	113.526
(<r²>)^1/2	10.655

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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