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	hartrees
Energy at 0K	-680.278943
Energy at 298.15K	-680.282812
HF Energy	-680.278943
Nuclear repulsion energy	274.073486

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3210	3082	18.96
2	A'	1375	1320	105.60
3	A'	1169	1122	209.51
4	A'	883	848	187.26
5	A'	805	773	101.58
6	A'	542	520	94.00
7	A'	468	449	61.16
8	A'	367	352	42.56
9	A'	257	247	0.67
10	A"	3319	3187	10.68
11	A"	984	945	237.22
12	A"	802	770	1.23
13	A"	449	431	0.09
14	A"	362	347	16.50
15	A"	199	191	1.31

Atom	x (Å)	y (Å)	z (Å)
P1	-0.023	0.123	0.000
C2	-0.491	1.657	0.000
F3	1.463	-0.408	0.000
F4	-0.491	-0.695	1.239
F5	-0.491	-0.695	-1.239
H6	-0.518	2.193	-0.935
H7	-0.518	2.193	0.935

	P1	C2	F3	F4	F5	H6	H7
P1		1.6035	1.5788	1.5566	1.5566	2.3245	2.3245
C2	1.6035		2.8434	2.6580	2.6580	1.0779	1.0779
F3	1.5788	2.8434		2.3319	2.3319	3.4011	3.4011
F4	1.5566	2.6580	2.3319		2.4779	3.6145	2.9041
F5	1.5566	2.6580	2.3319	2.4779		2.9041	3.6145
H6	2.3245	1.0779	3.4011	3.6145	2.9041		1.8691
H7	2.3245	1.0779	3.4011	2.9041	3.6145	1.8691

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H6	118.900	P1	C2	H7	118.900
C2	P1	F3	126.636	C2	P1	F4	114.508
C2	P1	F5	114.508	F3	P1	F4	96.101
F3	P1	F5	96.101	F4	P1	F5	105.488
H6	C2	H7	120.230

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

using model chemistry: B1B95/6-311G**

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	1.325
2	C	-0.737
3	F	-0.324
4	F	-0.313
5	F	-0.313
6	H	0.180
7	H	0.180

	x	y	z	Total
	0.017	0.845	0.000	0.845
CHELPG
AIM
ESP

	x	y	z
x	3.727	-0.674	0.000
y	-0.674	5.311	0.000
z	0.000	0.000	3.820

<r²>	113.101
(<r²>)^1/2	10.635

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

using model chemistry: B1B95/6-311G**

States and conformations

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