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	hartrees
Energy at 0K	-679.732216
Energy at 298.15K	-679.735730
HF Energy	-679.732216
Nuclear repulsion energy	265.666424

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3114	3096	14.39
2	A'	1289	1281	67.75
3	A'	1099	1092	162.44
4	A'	827	822	142.67
5	A'	741	736	79.59
6	A'	476	474	51.69
7	A'	417	415	47.45
8	A'	297	295	44.10
9	A'	225	224	0.99
10	A"	3233	3214	9.99
11	A"	935	929	172.37
12	A"	776	771	0.43
13	A"	422	420	0.90
14	A"	325	323	14.43
15	A"	200	198	2.28

Atom	x (Å)	y (Å)	z (Å)
P1	-0.020	0.138	0.000
C2	-0.514	1.701	0.000
F3	1.505	-0.464	0.000
F4	-0.514	-0.699	1.284
F5	-0.514	-0.699	-1.284
H6	-0.449	2.245	-0.951
H7	-0.449	2.245	0.951

	P1	C2	F3	F4	F5	H6	H7
P1		1.6395	1.6399	1.6104	1.6104	2.3512	2.3512
C2	1.6395		2.9606	2.7220	2.7220	1.0978	1.0978
F3	1.6399	2.9606		2.4047	2.4047	3.4726	3.4726
F4	1.6104	2.7220	2.4047		2.5689	3.6970	2.9630
F5	1.6104	2.7220	2.4047	2.5689		2.9630	3.6970
H6	2.3512	1.0978	3.4726	3.6970	2.9630		1.9030
H7	2.3512	1.0978	3.4726	2.9630	3.6970	1.9030

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H6	117.013	P1	C2	H7	117.013
C2	P1	F3	129.057	C2	P1	F4	113.762
C2	P1	F5	113.762	F3	P1	F4	95.434
F3	P1	F5	95.434	F4	P1	F5	105.798
H6	C2	H7	120.160

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

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	0.869
2	C	-0.373
3	F	-0.227
4	F	-0.213
5	F	-0.213
6	H	0.079
7	H	0.079

	x	y	z	Total
	0.184	0.894	0.000	0.913
CHELPG
AIM
ESP

	x	y	z
x	3.858	-0.867	0.000
y	-0.867	5.773	0.000
z	0.000	0.000	4.214

<r²>	118.325
(<r²>)^1/2	10.878

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

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