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	hartrees
Energy at 0K	-680.232837
Energy at 298.15K	-680.236501
HF Energy	-680.232837
Nuclear repulsion energy	268.047100

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3178	3083	14.19
2	A'	1340	1300	67.20
3	A'	1130	1096	192.64
4	A'	855	829	160.54
5	A'	772	749	82.11
6	A'	498	483	55.00
7	A'	437	424	54.28
8	A'	318	309	50.90
9	A'	237	230	1.32
10	A"	3296	3197	9.71
11	A"	964	935	193.36
12	A"	804	780	0.20
13	A"	435	422	0.13
14	A"	341	331	17.71
15	A"	199	193	1.72

Atom	x (Å)	y (Å)	z (Å)
P1	-0.024	0.135	0.000
C2	-0.504	1.690	0.000
F3	1.492	-0.443	0.000
F4	-0.504	-0.702	1.271
F5	-0.504	-0.702	-1.271
H6	-0.487	2.228	-0.947
H7	-0.487	2.228	0.947

	P1	C2	F3	F4	F5	H6	H7
P1		1.6273	1.6226	1.5957	1.5957	2.3438	2.3438
C2	1.6273		2.9210	2.7087	2.7087	1.0897	1.0897
F3	1.6226	2.9210		2.3805	2.3805	3.4565	3.4565
F4	1.5957	2.7087	2.3805		2.5422	3.6753	2.9481
F5	1.5957	2.7087	2.3805	2.5422		2.9481	3.6753
H6	2.3438	1.0897	3.4565	3.6753	2.9481		1.8947
H7	2.3438	1.0897	3.4565	2.9481	3.6753	1.8947

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H6	117.866	P1	C2	H7	117.866
C2	P1	F3	127.997	C2	P1	F4	114.365
C2	P1	F5	114.365	F3	P1	F4	95.408
F3	P1	F5	95.408	F4	P1	F5	105.612
H6	C2	H7	120.761

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

using model chemistry: B3LYP/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	0.986
2	C	-0.369
3	F	-0.260
4	F	-0.244
5	F	-0.244
6	H	0.066
7	H	0.066

	x	y	z	Total
	0.073	0.899	0.000	0.902
CHELPG
AIM
ESP

	x	y	z
x	3.650	-0.803	0.000
y	-0.803	5.487	0.000
z	0.000	0.000	3.997

<r²>	116.821
(<r²>)^1/2	10.808

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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