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	hartrees
Energy at 0K	-680.332219
Energy at 298.15K	-680.336048
HF Energy	-680.332219
Nuclear repulsion energy	274.890184

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3206	3071	16.63
2	A'	1369	1312	78.01
3	A'	1149	1100	226.35
4	A'	888	851	159.37
5	A'	813	778	83.24
6	A'	505	483	54.78
7	A'	469	450	62.41
8	A'	364	349	40.10
9	A'	261	250	0.74
10	A"	3313	3174	8.54
11	A"	987	945	202.77
12	A"	803	769	0.24
13	A"	444	425	0.73
14	A"	359	344	12.54
15	A"	186	178	0.78

Atom	x (Å)	y (Å)	z (Å)
P1	-0.025	0.117	0.000
C2	-0.489	1.661	0.000
F3	1.459	-0.395	0.000
F4	-0.489	-0.698	1.232
F5	-0.489	-0.698	-1.232
H6	-0.512	2.194	-0.936
H7	-0.512	2.194	0.936

	P1	C2	F3	F4	F5	H6	H7
P1		1.6116	1.5700	1.5484	1.5484	2.3296	2.3296
C2	1.6116		2.8319	2.6612	2.6612	1.0776	1.0776
F3	1.5700	2.8319		2.3242	2.3242	3.3862	3.3862
F4	1.5484	2.6612	2.3242		2.4644	3.6146	2.9072
F5	1.5484	2.6612	2.3242	2.4644		2.9072	3.6146
H6	2.3296	1.0776	3.3862	3.6146	2.9072		1.8722
H7	2.3296	1.0776	3.3862	2.9072	3.6146	1.8722

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H6	118.705	P1	C2	H7	118.705
C2	P1	F3	125.766	C2	P1	F4	114.718
C2	P1	F5	114.718	F3	P1	F4	96.373
F3	P1	F5	96.373	F4	P1	F5	105.462
H6	C2	H7	120.615

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

using model chemistry: mPW1PW91/aug-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	1.967
2	C	-1.162
3	F	-0.524
4	F	-0.509
5	F	-0.509
6	H	0.369
7	H	0.369

	x	y	z	Total
	0.070	0.418	0.000	0.424
CHELPG
AIM
ESP

	x	y	z
x	5.572	-0.474	0.000
y	-0.474	6.462	0.000
z	0.000	0.000	5.094

<r²>	112.560
(<r²>)^1/2	10.609

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

using model chemistry: mPW1PW91/aug-cc-pVTZ

States and conformations

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