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	hartrees
Energy at 0K	-680.324826
Energy at 298.15K	-680.328662
HF Energy	-680.324826
Nuclear repulsion energy	275.060861

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3207	3076	15.74
2	A'	1372	1316	81.69
3	A'	1155	1108	223.68
4	A'	897	861	169.25
5	A'	818	785	78.28
6	A'	503	482	53.52
7	A'	471	452	66.15
8	A'	366	351	48.32
9	A'	263	252	0.77
10	A"	3315	3180	8.25
11	A"	995	954	207.40
12	A"	805	772	0.55
13	A"	445	427	0.72
14	A"	361	346	13.23
15	A"	183	175	0.80

Atom	x (Å)	y (Å)	z (Å)
P1	-0.025	0.117	0.000
C2	-0.488	1.660	0.000
F3	1.458	-0.394	0.000
F4	-0.488	-0.698	1.231
F5	-0.488	-0.698	-1.231
H6	-0.514	2.194	-0.936
H7	-0.514	2.194	0.936

	P1	C2	F3	F4	F5	H6	H7
P1		1.6112	1.5682	1.5474	1.5474	2.3300	2.3300
C2	1.6112		2.8297	2.6600	2.6600	1.0776	1.0776
F3	1.5682	2.8297		2.3226	2.3226	3.3857	3.3857
F4	1.5474	2.6600	2.3226		2.4625	3.6137	2.9069
F5	1.5474	2.6600	2.3226	2.4625		2.9069	3.6137
H6	2.3300	1.0776	3.3857	3.6137	2.9069		1.8714
H7	2.3300	1.0776	3.3857	2.9069	3.6137	1.8714

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H6	118.778	P1	C2	H7	118.778
C2	P1	F3	125.743	C2	P1	F4	114.721
C2	P1	F5	114.721	F3	P1	F4	96.392
F3	P1	F5	96.392	F4	P1	F5	105.440
H6	C2	H7	120.531

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

using model chemistry: mPW1PW91/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	0.961
2	C	-0.578
3	F	-0.228
4	F	-0.209
5	F	-0.209
6	H	0.133
7	H	0.133

	x	y	z	Total
	0.109	0.358	0.000	0.374
CHELPG
AIM
ESP

	x	y	z
x	4.364	-0.583	0.000
y	-0.583	5.782	0.000
z	0.000	0.000	4.378

<r²>	112.245
(<r²>)^1/2	10.595

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

using model chemistry: mPW1PW91/cc-pVTZ

States and conformations

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