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	hartrees
Energy at 0K	-680.213760
Energy at 298.15K	-680.217563
HF Energy	-680.213760
Nuclear repulsion energy	271.814848

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3209	3074	12.24
2	A'	1402	1343	61.18
3	A'	1152	1104	204.51
4	A'	896	859	165.99
5	A'	801	767	69.58
6	A'	542	519	88.04
7	A'	458	439	48.65
8	A'	350	335	39.69
9	A'	250	240	0.56
10	A"	3308	3169	4.43
11	A"	1004	962	203.87
12	A"	823	789	0.27
13	A"	447	429	0.04
14	A"	357	342	14.63
15	A"	203	194	1.12

Atom	x (Å)	y (Å)	z (Å)
P1	-0.023	0.122	0.000
C2	-0.495	1.671	0.000
F3	1.473	-0.421	0.000
F4	-0.495	-0.695	1.254
F5	-0.495	-0.695	-1.254
H6	-0.517	2.215	-0.936
H7	-0.517	2.215	0.936

	P1	C2	F3	F4	F5	H6	H7
P1		1.6193	1.5915	1.5689	1.5689	2.3449	2.3449
C2	1.6193		2.8721	2.6776	2.6776	1.0824	1.0824
F3	1.5915	2.8721		2.3490	2.3490	3.4325	3.4325
F4	1.5689	2.6776	2.3490		2.5075	3.6413	2.9268
F5	1.5689	2.6776	2.3490	2.5075		2.9268	3.6413
H6	2.3449	1.0824	3.4325	3.6413	2.9268		1.8716
H7	2.3449	1.0824	3.4325	2.9268	3.6413	1.8716

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H6	119.097	P1	C2	H7	119.097
C2	P1	F3	126.893	C2	P1	F4	114.238
C2	P1	F5	114.238	F3	P1	F4	96.017
F3	P1	F5	96.017	F4	P1	F5	106.087
H6	C2	H7	119.668

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

using model chemistry: B3LYPultrafine/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	1.131
2	C	-0.652
3	F	-0.292
4	F	-0.286
5	F	-0.286
6	H	0.193
7	H	0.193

	x	y	z	Total
	0.114	0.597	0.000	0.608
CHELPG
AIM
ESP

	x	y	z
x	3.669	-0.697	0.000
y	-0.697	5.334	0.000
z	0.000	0.000	3.891

<r²>	114.152
(<r²>)^1/2	10.684

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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