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	hartrees
Energy at 0K	-677.753640
Energy at 298.15K	-677.757155
HF Energy	-677.753640
Nuclear repulsion energy	268.907344

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3127	3092	27.67
2	A'	1281	1266	109.60
3	A'	1114	1101	145.31
4	A'	839	829	145.68
5	A'	761	752	91.39
6	A'	474	469	54.61
7	A'	420	415	46.29
8	A'	300	297	34.56
9	A'	219	217	0.66
10	A"	3252	3215	19.56
11	A"	942	931	185.24
12	A"	761	752	0.15
13	A"	418	413	0.13
14	A"	325	321	12.02
15	A"	192	190	1.76

Atom	x (Å)	y (Å)	z (Å)
P1	-0.028	0.137	0.000
C2	-0.496	1.691	0.000
F3	1.477	-0.453	0.000
F4	-0.496	-0.699	1.270
F5	-0.496	-0.699	-1.270
H6	-0.484	2.227	-0.955
H7	-0.484	2.227	0.955

	P1	C2	F3	F4	F5	H6	H7
P1		1.6236	1.6166	1.5907	1.5907	2.3431	2.3431
C2	1.6236		2.9138	2.7067	2.7067	1.0953	1.0953
F3	1.6166	2.9138		2.3597	2.3597	3.4554	3.4554
F4	1.5907	2.7067	2.3597		2.5402	3.6760	2.9427
F5	1.5907	2.7067	2.3597	2.5402		2.9427	3.6760
H6	2.3431	1.0953	3.4554	3.6760	2.9427		1.9107
H7	2.3431	1.0953	3.4554	2.9427	3.6760	1.9107

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H6	117.720	P1	C2	H7	117.720
C2	P1	F3	128.126	C2	P1	F4	114.719
C2	P1	F5	114.719	F3	P1	F4	94.734
F3	P1	F5	94.734	F4	P1	F5	105.969
H6	C2	H7	121.429

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

using model chemistry: LSDA/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	1.399
2	C	0.567
3	F	-0.422
4	F	-0.421
5	F	-0.421
6	H	-0.351
7	H	-0.351

	x	y	z	Total
	-0.055	1.032	0.000	1.033
CHELPG
AIM
ESP

	x	y	z
x	5.883	-0.637	0.000
y	-0.637	7.074	0.000
z	0.000	0.000	5.459

<r²>	116.605
(<r²>)^1/2	10.798

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

using model chemistry: LSDA/aug-cc-pVDZ

States and conformations

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