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	hartrees
Energy at 0K	-679.541901
Energy at 298.15K	-679.545179
HF Energy	-679.541901
Nuclear repulsion energy	254.035358

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3176	3132	29.51
2	A'	1355	1337	21.69
3	A'	1071	1057	121.57
4	A'	741	731	160.52
5	A'	663	654	51.19
6	A'	617	609	75.85
7	A'	352	347	34.31
8	A'	237	233	22.90
9	A'	168	166	0.89
10	A"	3308	3262	14.87
11	A"	938	925	107.77
12	A"	791	781	29.55
13	A"	439	433	2.26
14	A"	294	290	13.38
15	A"	198	195	1.39

Atom	x (Å)	y (Å)	z (Å)
P1	-0.040	0.152	0.000
C2	-0.507	1.752	0.000
F3	1.547	-0.537	0.000
F4	-0.507	-0.695	1.403
F5	-0.507	-0.695	-1.403
H6	-0.583	2.272	-0.952
H7	-0.583	2.272	0.952

	P1	C2	F3	F4	F5	H6	H7
P1		1.6665	1.7300	1.7038	1.7038	2.3861	2.3861
C2	1.6665		3.0750	2.8202	2.8202	1.0874	1.0874
F3	1.7300	3.0750		2.4920	2.4920	3.6510	3.6510
F4	1.7038	2.8202	2.4920		2.8059	3.7882	3.0013
F5	1.7038	2.8202	2.4920	2.8059		3.0013	3.7882
H6	2.3861	1.0874	3.6510	3.7882	3.0013		1.9042
H7	2.3861	1.0874	3.6510	3.0013	3.7882	1.9042

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H6	118.583	P1	C2	H7	118.583
C2	P1	F3	129.731	C2	P1	F4	113.601
C2	P1	F5	113.601	F3	P1	F4	93.055
F3	P1	F5	93.055	F4	P1	F5	110.862
H6	C2	H7	122.227

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

using model chemistry: PBEPBE/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	1.187
2	C	-0.718
3	F	-0.314
4	F	-0.315
5	F	-0.315
6	H	0.237
7	H	0.237

	x	y	z	Total
	-0.541	2.399	0.000	2.459
CHELPG
AIM
ESP

	x	y	z
x	3.991	-0.975	0.000
y	-0.975	6.207	0.000
z	0.000	0.000	4.395

<r²>	128.001
(<r²>)^1/2	11.314

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

using model chemistry: PBEPBE/6-31G

States and conformations

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