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	hartrees
Energy at 0K	-680.138570
Energy at 298.15K	-680.142424
HF Energy	-680.138570
Nuclear repulsion energy	273.077147

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3238	3081	17.41
2	A'	1393	1326	84.51
3	A'	1169	1113	200.56
4	A'	915	871	174.81
5	A'	819	779	67.28
6	A'	545	518	96.51
7	A'	463	441	50.96
8	A'	364	346	40.47
9	A'	255	243	0.42
10	A"	3348	3186	8.58
11	A"	1017	968	211.50
12	A"	815	776	2.12
13	A"	447	425	0.00
14	A"	362	344	14.14
15	A"	196	186	0.98

Atom	x (Å)	y (Å)	z (Å)
P1	-0.024	0.121	0.000
C2	-0.491	1.665	0.000
F3	1.466	-0.410	0.000
F4	-0.491	-0.696	1.247
F5	-0.491	-0.696	-1.247
H6	-0.526	2.203	-0.936
H7	-0.526	2.203	0.936

	P1	C2	F3	F4	F5	H6	H7
P1		1.6124	1.5826	1.5619	1.5619	2.3363	2.3363
C2	1.6124		2.8523	2.6698	2.6698	1.0800	1.0800
F3	1.5826	2.8523		2.3379	2.3379	3.4161	3.4161
F4	1.5619	2.6698	2.3379		2.4932	3.6285	2.9153
F5	1.5619	2.6698	2.3379	2.4932		2.9153	3.6285
H6	2.3363	1.0800	3.4161	3.6285	2.9153		1.8721
H7	2.3363	1.0800	3.4161	2.9153	3.6285	1.8721

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H6	119.069	P1	C2	H7	119.069
C2	P1	F3	126.430	C2	P1	F4	114.494
C2	P1	F5	114.494	F3	P1	F4	96.058
F3	P1	F5	96.058	F4	P1	F5	105.903
H6	C2	H7	120.154

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

using model chemistry: mPW1PW91/6-31G**

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	1.175
2	C	-0.654
3	F	-0.298
4	F	-0.292
5	F	-0.292
6	H	0.181
7	H	0.181

	x	y	z	Total
	0.098	0.554	0.000	0.562
CHELPG
AIM
ESP

	x	y	z
x	3.635	-0.663	0.000
y	-0.663	5.276	0.000
z	0.000	0.000	3.858

<r²>	113.191
(<r²>)^1/2	10.639

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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