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	hartrees
Energy at 0K	-678.303451
Energy at 298.15K	-678.307620
HF Energy	-678.303451
Nuclear repulsion energy	279.578149

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3316	3000	10.62
2	A'	1498	1355	66.69
3	A'	1201	1087	328.43
4	A'	984	890	197.15
5	A'	902	816	56.71
6	A'	576	521	98.96
7	A'	520	471	75.25
8	A'	430	389	38.19
9	A'	296	268	0.81
10	A"	3420	3093	2.92
11	A"	1079	976	234.87
12	A"	871	788	1.17
13	A"	480	434	3.77
14	A"	394	356	16.25
15	A"	191	173	0.07

Atom	x (Å)	y (Å)	z (Å)
P1	-0.024	0.108	0.000
C2	-0.479	1.649	0.000
F3	1.433	-0.372	0.000
F4	-0.479	-0.695	1.204
F5	-0.479	-0.695	-1.204
H6	-0.532	2.178	-0.928
H7	-0.532	2.178	0.928

	P1	C2	F3	F4	F5	H6	H7
P1		1.6065	1.5341	1.5170	1.5170	2.3251	2.3251
C2	1.6065		2.7820	2.6349	2.6349	1.0699	1.0699
F3	1.5341	2.7820		2.2824	2.2824	3.3508	3.3508
F4	1.5170	2.6349	2.2824		2.4075	3.5785	2.8873
F5	1.5170	2.6349	2.2824	2.4075		2.8873	3.5785
H6	2.3251	1.0699	3.3508	3.5785	2.8873		1.8561
H7	2.3251	1.0699	3.3508	2.8873	3.5785	1.8561

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H6	119.269	P1	C2	H7	119.269
C2	P1	F3	124.688	C2	P1	F4	115.014
C2	P1	F5	115.014	F3	P1	F4	96.846
F3	P1	F5	96.846	F4	P1	F5	105.036
H6	C2	H7	120.314

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

using model chemistry: HF/daug-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	3.030
2	C	-2.589
3	F	-0.989
4	F	-0.915
5	F	-0.915
6	H	1.190
7	H	1.190

	x	y	z	Total
	0.162	0.054	0.000	0.171
CHELPG
AIM
ESP

	x	y	z
x	5.098	-0.345	0.000
y	-0.345	5.730	0.000
z	0.000	0.000	4.601

<r²>	109.991
(<r²>)^1/2	10.488

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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