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	hartrees
Energy at 0K	-679.901699
Energy at 298.15K	-679.905325
HF Energy	-679.901699
Nuclear repulsion energy	271.094048

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3118	3097	14.25
2	A'	1315	1306	67.15
3	A'	1110	1102	193.07
4	A'	839	833	147.23
5	A'	760	755	86.11
6	A'	474	470	38.74
7	A'	443	440	57.99
8	A'	322	319	45.56
9	A'	243	242	0.94
10	A"	3223	3201	7.19
11	A"	941	935	185.27
12	A"	779	773	0.13
13	A"	428	425	0.03
14	A"	341	339	11.86
15	A"	190	188	1.46

Atom	x (Å)	y (Å)	z (Å)
P1	-0.024	0.122	0.000
C2	-0.499	1.677	0.000
F3	1.479	-0.417	0.000
F4	-0.499	-0.699	1.254
F5	-0.499	-0.699	-1.254
H6	-0.491	2.218	-0.942
H7	-0.491	2.218	0.942

	P1	C2	F3	F4	F5	H6	H7
P1		1.6262	1.5966	1.5720	1.5720	2.3448	2.3448
C2	1.6262		2.8809	2.6867	2.6867	1.0863	1.0863
F3	1.5966	2.8809		2.3584	2.3584	3.4222	3.4222
F4	1.5720	2.6867	2.3584		2.5072	3.6510	2.9334
F5	1.5720	2.6867	2.3584	2.5072		2.9334	3.6510
H6	2.3448	1.0863	3.4222	3.6510	2.9334		1.8845
H7	2.3448	1.0863	3.4222	2.9334	3.6510	1.8845

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H6	118.275	P1	C2	H7	118.275
C2	P1	F3	126.733	C2	P1	F4	114.283
C2	P1	F5	114.283	F3	P1	F4	96.195
F3	P1	F5	96.195	F4	P1	F5	105.773
H6	C2	H7	120.309

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

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	0.879
2	C	-0.551
3	F	-0.209
4	F	-0.191
5	F	-0.191
6	H	0.131
7	H	0.131

	x	y	z	Total
	0.123	0.487	0.000	0.502
CHELPG
AIM
ESP

	x	y	z
x	4.623	-0.677	0.000
y	-0.677	6.195	0.000
z	0.000	0.000	4.673

<r²>	114.912
(<r²>)^1/2	10.720

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

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