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	hartrees
Energy at 0K	-680.195240
Energy at 298.15K	-680.198931
HF Energy	-680.195240
Nuclear repulsion energy	269.359862

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3212	3078	16.96
2	A'	1355	1299	67.20
3	A'	1135	1088	204.46
4	A'	853	817	153.19
5	A'	776	744	98.77
6	A'	505	484	59.17
7	A'	438	419	50.17
8	A'	325	311	35.05
9	A'	234	224	0.93
10	A"	3336	3197	9.96
11	A"	960	920	196.95
12	A"	805	772	0.41
13	A"	433	415	0.07
14	A"	343	329	14.89
15	A"	203	194	1.70

Atom	x (Å)	y (Å)	z (Å)
P1	-0.026	0.134	0.000
C2	-0.498	1.690	0.000
F3	1.479	-0.444	0.000
F4	-0.498	-0.700	1.265
F5	-0.498	-0.700	-1.265
H6	-0.484	2.222	-0.946
H7	-0.484	2.222	0.946

	P1	C2	F3	F4	F5	H6	H7
P1		1.6252	1.6131	1.5870	1.5870	2.3372	2.3372
C2	1.6252		2.9092	2.7037	2.7037	1.0853	1.0853
F3	1.6131	2.9092		2.3613	2.3613	3.4436	3.4436
F4	1.5870	2.7037	2.3613		2.5301	3.6640	2.9395
F5	1.5870	2.7037	2.3613	2.5301		2.9395	3.6640
H6	2.3372	1.0853	3.4436	3.6640	2.9395		1.8911
H7	2.3372	1.0853	3.4436	2.9395	3.6640	1.8911

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H6	117.764	P1	C2	H7	117.764
C2	P1	F3	127.885	C2	P1	F4	114.632
C2	P1	F5	114.632	F3	P1	F4	95.098
F3	P1	F5	95.098	F4	P1	F5	105.717
H6	C2	H7	121.202

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	1.962
2	C	0.228
3	F	-0.522
4	F	-0.531
5	F	-0.531
6	H	-0.303
7	H	-0.303

	x	y	z	Total
	-0.023	0.953	0.000	0.953
CHELPG
AIM
ESP

	x	y	z
x	5.650	-0.616	0.000
y	-0.616	6.690	0.000
z	0.000	0.000	5.155

<r²>	116.259
(<r²>)^1/2	10.782

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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