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	hartrees
Energy at 0K	-680.105747
Energy at 298.15K	-680.109609
HF Energy	-680.105747
Nuclear repulsion energy	276.854032

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3216	3063	19.87
2	A'	1383	1317	106.72
3	A'	1187	1130	172.58
4	A'	937	892	158.07
5	A'	852	811	56.21
6	A'	504	480	45.75
7	A'	483	460	68.44
8	A'	385	367	51.11
9	A'	275	262	0.36
10	A"	3328	3170	9.31
11	A"	1023	975	188.29
12	A"	789	751	3.96
13	A"	445	424	0.93
14	A"	369	351	11.91
15	A"	161	154	0.55

Atom	x (Å)	y (Å)	z (Å)
P1	-0.027	0.117	0.000
C2	-0.482	1.653	0.000
F3	1.446	-0.381	0.000
F4	-0.482	-0.701	1.220
F5	-0.482	-0.701	-1.220
H6	-0.527	2.186	-0.936
H7	-0.527	2.186	0.936

	P1	C2	F3	F4	F5	H6	H7
P1		1.6020	1.5548	1.5378	1.5378	2.3254	2.3254
C2	1.6020		2.8024	2.6511	2.6511	1.0784	1.0784
F3	1.5548	2.8024		2.3043	2.3043	3.3701	3.3701
F4	1.5378	2.6511	2.3043		2.4408	3.6035	2.9008
F5	1.5378	2.6511	2.3043	2.4408		2.9008	3.6035
H6	2.3254	1.0784	3.3701	3.6035	2.9008		1.8728
H7	2.3254	1.0784	3.3701	2.9008	3.6035	1.8728

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H6	119.060	P1	C2	H7	119.060
C2	P1	F3	125.172	C2	P1	F4	115.189
C2	P1	F5	115.189	F3	P1	F4	96.332
F3	P1	F5	96.332	F4	P1	F5	105.042
H6	C2	H7	120.528

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

using model chemistry: M06-2X/6-31G(2df,p)

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	0.600
2	C	-0.679
3	F	-0.098
4	F	-0.078
5	F	-0.078
6	H	0.166
7	H	0.166

	x	y	z	Total
	0.100	0.259	0.000	0.277
CHELPG
AIM
ESP

	x	y	z
x	4.016	-0.528	0.000
y	-0.528	5.453	0.000
z	0.000	0.000	4.168

<r²>	110.728
(<r²>)^1/2	10.523

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

using model chemistry: M06-2X/6-31G(2df,p)

States and conformations

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