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	hartrees
Energy at 0K	-680.220533
Energy at 298.15K	-680.224224
HF Energy	-680.220533
Nuclear repulsion energy	269.951910

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3217	3082	18.16
2	A'	1351	1294	74.62
3	A'	1141	1093	197.13
4	A'	857	821	154.36
5	A'	781	748	99.03
6	A'	505	483	58.36
7	A'	438	420	51.81
8	A'	326	313	34.91
9	A'	234	224	0.87
10	A"	3342	3201	10.65
11	A"	962	921	198.34
12	A"	799	766	0.15
13	A"	433	414	0.07
14	A"	343	329	15.00
15	A"	200	191	1.52

Atom	x (Å)	y (Å)	z (Å)
P1	-0.027	0.136	0.000
C2	-0.496	1.687	0.000
F3	1.475	-0.445	0.000
F4	-0.496	-0.700	1.261
F5	-0.496	-0.700	-1.261
H6	-0.481	2.219	-0.945
H7	-0.481	2.219	0.945

	P1	C2	F3	F4	F5	H6	H7
P1		1.6215	1.6096	1.5839	1.5839	2.3323	2.3323
C2	1.6215		2.9038	2.6998	2.6998	1.0839	1.0839
F3	1.6096	2.9038		2.3539	2.3539	3.4370	3.4370
F4	1.5839	2.6998	2.3539		2.5220	3.6584	2.9359
F5	1.5839	2.6998	2.3539	2.5220		2.9359	3.6584
H6	2.3323	1.0839	3.4370	3.6584	2.9359		1.8890
H7	2.3323	1.0839	3.4370	2.9359	3.6584	1.8890

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H6	117.726	P1	C2	H7	117.726
C2	P1	F3	127.981	C2	P1	F4	114.757
C2	P1	F5	114.757	F3	P1	F4	94.966
F3	P1	F5	94.966	F4	P1	F5	105.529
H6	C2	H7	121.235

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

using model chemistry: B1B95/aug-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	1.864
2	C	0.401
3	F	-0.507
4	F	-0.509
5	F	-0.509
6	H	-0.370
7	H	-0.370

	x	y	z	Total
	-0.031	0.992	0.000	0.992
CHELPG
AIM
ESP

	x	y	z
x	5.578	-0.615	0.000
y	-0.615	6.659	0.000
z	0.000	0.000	5.131

<r²>	115.796
(<r²>)^1/2	10.761

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

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

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