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	hartrees
Energy at 0K	-680.138632
Energy at 298.15K	-680.142058
HF Energy	-680.138632
Nuclear repulsion energy	256.714172

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3220	3096	28.60
2	A'	1400	1345	21.95
3	A'	1085	1043	157.90
4	A'	752	723	331.16
5	A'	691	664	36.84
6	A'	656	630	47.77
7	A'	376	362	44.81
8	A'	248	238	29.03
9	A'	178	171	0.79
10	A"	3363	3233	12.27
11	A"	984	946	113.19
12	A"	798	767	72.58
13	A"	443	426	3.14
14	A"	316	304	23.30
15	A"	209	201	2.75

Atom	x (Å)	y (Å)	z (Å)
P1	-0.039	0.154	0.000
C2	-0.505	1.741	0.000
F3	1.541	-0.518	0.000
F4	-0.505	-0.701	1.371
F5	-0.505	-0.701	-1.371
H6	-0.590	2.260	-0.945
H7	-0.590	2.260	0.945

	P1	C2	F3	F4	F5	H6	H7
P1		1.6541	1.7165	1.6814	1.6814	2.3733	2.3733
C2	1.6541		3.0476	2.8006	2.8006	1.0818	1.0818
F3	1.7165	3.0476		2.4689	2.4689	3.6267	3.6267
F4	1.6814	2.8006	2.4689		2.7412	3.7601	2.9926
F5	1.6814	2.8006	2.4689	2.7412		2.9926	3.7601
H6	2.3733	1.0818	3.6267	3.7601	2.9926		1.8908
H7	2.3733	1.0818	3.6267	2.9926	3.7601	1.8908

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H6	118.844	P1	C2	H7	118.844
C2	P1	F3	129.416	C2	P1	F4	114.204
C2	P1	F5	114.204	F3	P1	F4	93.198
F3	P1	F5	93.198	F4	P1	F5	109.206
H6	C2	H7	121.843

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

using model chemistry: B3LYP/SDD

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	1.585
2	C	-0.964
3	F	-0.404
4	F	-0.402
5	F	-0.402
6	H	0.293
7	H	0.293

	x	y	z	Total
	-0.661	2.564	0.000	2.648
CHELPG
AIM
ESP

	x	y	z
x	3.984	-1.111	0.000
y	-1.111	6.321	0.000
z	0.000	0.000	4.151

<r²>	126.578
(<r²>)^1/2	11.251

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

using model chemistry: B3LYP/SDD

States and conformations

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