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	hartrees
Energy at 0K	-679.835310
Energy at 298.15K	-679.839145
HF Energy	-679.835310
Nuclear repulsion energy	276.136445

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3219	3083	15.82
2	A'	1369	1312	86.90
3	A'	1166	1116	179.46
4	A'	915	876	145.14
5	A'	825	790	58.42
6	A'	499	478	43.61
7	A'	473	453	64.14
8	A'	369	353	48.06
9	A'	267	256	0.59
10	A"	3330	3189	7.39
11	A"	1009	967	179.30
12	A"	789	755	2.75
13	A"	447	428	0.26
14	A"	363	348	11.33
15	A"	184	176	0.76

Atom	x (Å)	y (Å)	z (Å)
P1	-0.024	0.117	0.000
C2	-0.486	1.655	0.000
F3	1.450	-0.393	0.000
F4	-0.486	-0.696	1.225
F5	-0.486	-0.696	-1.225
H6	-0.512	2.193	-0.937
H7	-0.512	2.193	0.937

	P1	C2	F3	F4	F5	H6	H7
P1		1.6066	1.5599	1.5411	1.5411	2.3295	2.3295
C2	1.6066		2.8189	2.6512	2.6512	1.0803	1.0803
F3	1.5599	2.8189		2.3117	2.3117	3.3786	3.3786
F4	1.5411	2.6512	2.3117		2.4504	3.6083	2.9034
F5	1.5411	2.6512	2.3117	2.4504		2.9034	3.6083
H6	2.3295	1.0803	3.3786	3.6083	2.9034		1.8731
H7	2.3295	1.0803	3.3786	2.9034	3.6083	1.8731

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H6	118.920	P1	C2	H7	118.920
C2	P1	F3	125.796	C2	P1	F4	114.741
C2	P1	F5	114.741	F3	P1	F4	96.395
F3	P1	F5	96.395	F4	P1	F5	105.309
H6	C2	H7	120.207

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

using model chemistry: HSEh1PBE/6-31G(2df,p)

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	0.497
2	C	-0.679
3	F	-0.072
4	F	-0.047
5	F	-0.047
6	H	0.173
7	H	0.173

	x	y	z	Total
	0.149	0.265	0.000	0.304
CHELPG
AIM
ESP

	x	y	z
x	4.105	-0.559	0.000
y	-0.559	5.562	0.000
z	0.000	0.000	4.231

<r²>	111.084
(<r²>)^1/2	10.540

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

using model chemistry: HSEh1PBE/6-31G(2df,p)

States and conformations

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