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	hartrees
Energy at 0K	-676.789480
Energy at 298.15K	-676.793468
HF Energy	-676.789480
Nuclear repulsion energy	273.151722

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3205	3083	12.62
2	A'	1442	1387	81.98
3	A'	1217	1170	208.28
4	A'	975	938	182.56
5	A'	847	815	44.46
6	A'	685	659	165.78
7	A'	469	451	50.08
8	A'	385	370	30.08
9	A'	271	261	0.20
10	A"	3292	3167	3.51
11	A"	1068	1028	188.50
12	A"	850	818	5.76
13	A"	446	429	1.09
14	A"	370	356	14.33
15	A"	163	157	0.34

Atom	x (Å)	y (Å)	z (Å)
P1	-0.027	0.120	0.000
C2	-0.486	1.659	0.000
F3	1.471	-0.379	0.000
F4	-0.486	-0.709	1.243
F5	-0.486	-0.709	-1.243
H6	-0.587	2.207	-0.927
H7	-0.587	2.207	0.927

	P1	C2	F3	F4	F5	H6	H7
P1		1.6056	1.5796	1.5634	1.5634	2.3505	2.3505
C2	1.6056		2.8254	2.6750	2.6750	1.0815	1.0815
F3	1.5796	2.8254		2.3421	2.3421	3.4322	3.4322
F4	1.5634	2.6750	2.3421		2.4862	3.6364	2.9348
F5	1.5634	2.6750	2.3421	2.4862		2.9348	3.6364
H6	2.3505	1.0815	3.4322	3.6364	2.9348		1.8544
H7	2.3505	1.0815	3.4322	2.9348	3.6364	1.8544

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H6	120.782	P1	C2	H7	120.782
C2	P1	F3	125.006	C2	P1	F4	115.148
C2	P1	F5	115.148	F3	P1	F4	96.349
F3	P1	F5	96.349	F4	P1	F5	105.336
H6	C2	H7	118.045

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

using model chemistry: B3LYP/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	1.220
2	C	-0.886
3	F	-0.264
4	F	-0.257
5	F	-0.257
6	H	0.222
7	H	0.222

	x	y	z	Total
	0.066	0.355	0.000	0.361
CHELPG
AIM
ESP

	x	y	z
x	2.759	-0.673	0.000
y	-0.673	4.623	0.000
z	0.000	0.000	3.293

<r²>	113.281
(<r²>)^1/2	10.643

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

using model chemistry: B3LYP/3-21G*

States and conformations

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