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	hartrees
Energy at 0K	-676.626253
Energy at 298.15K	-676.630248
HF Energy	-676.626253
Nuclear repulsion energy	273.461951

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3212	3082	15.40
2	A'	1435	1377	98.85
3	A'	1223	1173	203.77
4	A'	983	943	192.30
5	A'	852	818	45.23
6	A'	693	665	182.14
7	A'	470	451	50.73
8	A'	390	374	29.64
9	A'	273	262	0.14
10	A"	3304	3170	5.27
11	A"	1074	1030	195.47
12	A"	846	812	7.95
13	A"	445	427	1.21
14	A"	371	356	13.58
15	A"	159	152	0.36

Atom	x (Å)	y (Å)	z (Å)
P1	-0.027	0.120	0.000
C2	-0.485	1.657	0.000
F3	1.470	-0.376	0.000
F4	-0.485	-0.710	1.241
F5	-0.485	-0.710	-1.241
H6	-0.590	2.204	-0.928
H7	-0.590	2.204	0.928

	P1	C2	F3	F4	F5	H6	H7
P1		1.6040	1.5772	1.5615	1.5615	2.3499	2.3499
C2	1.6040		2.8205	2.6727	2.6727	1.0825	1.0825
F3	1.5772	2.8205		2.3395	2.3395	3.4296	3.4296
F4	1.5615	2.6727	2.3395		2.4824	3.6343	2.9324
F5	1.5615	2.6727	2.3395	2.4824		2.9324	3.6343
H6	2.3499	1.0825	3.4296	3.6343	2.9324		1.8568
H7	2.3499	1.0825	3.4296	2.9324	3.6343	1.8568

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H6	120.783	P1	C2	H7	120.783
C2	P1	F3	124.899	C2	P1	F4	115.194
C2	P1	F5	115.194	F3	P1	F4	96.379
F3	P1	F5	96.379	F4	P1	F5	105.285
H6	C2	H7	118.100

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

using model chemistry: B3PW91/3-21G*

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	1.252
2	C	-0.956
3	F	-0.267
4	F	-0.261
5	F	-0.261
6	H	0.247
7	H	0.247

	x	y	z	Total
	0.057	0.365	0.000	0.370
CHELPG
AIM
ESP

	x	y	z
x	2.747	-0.663	0.000
y	-0.663	4.596	0.000
z	0.000	0.000	3.280

<r²>	113.011
(<r²>)^1/2	10.631

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

using model chemistry: B3PW91/3-21G*

States and conformations

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