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	hartrees
Energy at 0K	-680.338652
Energy at 298.15K	-680.342464
HF Energy	-680.338652
Nuclear repulsion energy	271.979018

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3177	3069	11.58
2	A'	1395	1348	71.94
3	A'	1148	1109	225.08
4	A'	855	826	176.45
5	A'	777	751	110.07
6	A'	537	519	91.07
7	A'	461	445	57.89
8	A'	349	338	45.27
9	A'	251	242	1.07
10	A"	3277	3167	5.10
11	A"	969	937	228.64
12	A"	828	800	1.48
13	A"	448	433	0.00
14	A"	362	350	17.60
15	A"	206	199	1.66

Atom	x (Å)	y (Å)	z (Å)
P1	-0.022	0.125	0.000
C2	-0.496	1.667	0.000
F3	1.475	-0.421	0.000
F4	-0.496	-0.694	1.251
F5	-0.496	-0.694	-1.251
H6	-0.518	2.211	-0.934
H7	-0.518	2.211	0.934

	P1	C2	F3	F4	F5	H6	H7
P1		1.6136	1.5935	1.5685	1.5685	2.3389	2.3389
C2	1.6136		2.8716	2.6722	2.6722	1.0808	1.0808
F3	1.5935	2.8716		2.3506	2.3506	3.4312	3.4312
F4	1.5685	2.6722	2.3506		2.5019	3.6350	2.9225
F5	1.5685	2.6722	2.3506	2.5019		2.9225	3.6350
H6	2.3389	1.0808	3.4312	3.6350	2.9225		1.8676
H7	2.3389	1.0808	3.4312	2.9225	3.6350	1.8676

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H6	119.144	P1	C2	H7	119.144
C2	P1	F3	127.115	C2	P1	F4	114.220
C2	P1	F5	114.220	F3	P1	F4	96.037
F3	P1	F5	96.037	F4	P1	F5	105.789
H6	C2	H7	119.524

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

using model chemistry: B3LYP/6-311G*

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	1.386
2	C	-0.934
3	F	-0.329
4	F	-0.320
5	F	-0.320
6	H	0.258
7	H	0.258

	x	y	z	Total
	0.028	0.890	0.000	0.890
CHELPG
AIM
ESP

	x	y	z
x	3.785	-0.722	0.000
y	-0.722	5.406	0.000
z	0.000	0.000	3.859

<r²>	114.742
(<r²>)^1/2	10.712

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

using model chemistry: B3LYP/6-311G*

States and conformations

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