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	hartrees
Energy at 0K	-679.910291
Energy at 298.15K	-679.913897
HF Energy	-679.910291
Nuclear repulsion energy	270.816789

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3117	3082	15.58
2	A'	1311	1297	63.98
3	A'	1103	1091	197.61
4	A'	826	817	140.55
5	A'	752	744	95.50
6	A'	475	470	40.68
7	A'	441	436	53.94
8	A'	319	315	37.26
9	A'	241	238	0.90
10	A"	3221	3185	8.31
11	A"	929	919	185.72
12	A"	776	767	0.55
13	A"	426	422	0.05
14	A"	339	335	11.33
15	A"	192	190	1.46

Atom	x (Å)	y (Å)	z (Å)
P1	-0.024	0.123	0.000
C2	-0.499	1.679	0.000
F3	1.480	-0.419	0.000
F4	-0.499	-0.699	1.255
F5	-0.499	-0.699	-1.255
H6	-0.491	2.218	-0.943
H7	-0.491	2.218	0.943

	P1	C2	F3	F4	F5	H6	H7
P1		1.6265	1.5994	1.5738	1.5738	2.3445	2.3445
C2	1.6265		2.8840	2.6890	2.6890	1.0863	1.0863
F3	1.5994	2.8840		2.3604	2.3604	3.4249	3.4249
F4	1.5738	2.6890	2.3604		2.5108	3.6528	2.9339
F5	1.5738	2.6890	2.3604	2.5108		2.9339	3.6528
H6	2.3445	1.0863	3.4249	3.6528	2.9339		1.8859
H7	2.3445	1.0863	3.4249	2.9339	3.6528	1.8859

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H6	118.216	P1	C2	H7	118.216
C2	P1	F3	126.762	C2	P1	F4	114.315
C2	P1	F5	114.315	F3	P1	F4	96.120
F3	P1	F5	96.120	F4	P1	F5	105.816
H6	C2	H7	120.460

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

using model chemistry: PBEPBEultrafine/aug-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	1.851
2	C	-1.088
3	F	-0.487
4	F	-0.471
5	F	-0.471
6	H	0.333
7	H	0.333

	x	y	z	Total
	0.054	0.593	0.000	0.595
CHELPG
AIM
ESP

	x	y	z
x	6.025	-0.570	0.000
y	-0.570	7.021	0.000
z	0.000	0.000	5.499

<r²>	115.393
(<r²>)^1/2	10.742

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

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