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	hartrees
Energy at 0K	-680.149925
Energy at 298.15K	-680.153682
HF Energy	-680.149925
Nuclear repulsion energy	243.279488

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2293	2205	41.72
2	A'	1141	1097	34.32
3	A'	1086	1044	261.80
4	A'	1039	999	140.77
5	A'	819	788	56.31
6	A'	663	638	3.41
7	A'	467	449	3.36
8	A'	387	372	18.10
9	A'	262	252	1.58
10	A"	2305	2216	46.79
11	A"	1077	1036	153.84
12	A"	828	796	66.12
13	A"	463	445	4.45
14	A"	258	248	1.53
15	A"	137	132	8.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.368	-0.012	0.000
P2	-1.548	-0.099	0.000
F3	0.902	1.290	0.000
F4	0.902	-0.654	1.127
F5	0.902	-0.654	-1.127
H6	-1.681	0.863	-1.062
H7	-1.681	0.863	1.062

	C1	P2	F3	F4	F5	H6	H7
C1		1.9180	1.4079	1.4023	1.4023	2.4686	2.4686
P2	1.9180		2.8167	2.7531	2.7531	1.4396	1.4396
F3	1.4079	2.8167		2.2472	2.2472	2.8254	2.8254
F4	1.4023	2.7531	2.2472		2.2535	3.7103	2.9966
F5	1.4023	2.7531	2.2472	2.2535		2.9966	3.7103
H6	2.4686	1.4396	2.8254	3.7103	2.9966		2.1240
H7	2.4686	1.4396	2.8254	2.9966	3.7103	2.1240

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	P2	H6	93.561	C1	P2	H7	93.561
P2	C1	F3	114.889	P2	C1	F4	111.082
P2	C1	F5	111.082	F3	C1	F4	106.193
F3	C1	F5	106.193	F4	C1	F5	106.934
H6	P2	H7	95.067

All results from a given calculation for CF₃PH₂ (phosphine, (trifluoromethyl)-)

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	C	0.198
2	P	0.282
3	F	-0.189
4	F	-0.188
5	F	-0.188
6	H	0.043
7	H	0.043

	x	y	z	Total
	-2.710	1.067	0.000	2.913
CHELPG
AIM
ESP

	x	y	z
x	5.438	-0.189	0.000
y	-0.189	4.394	0.000
z	0.000	0.000	4.952

<r²>	136.349
(<r²>)^1/2	11.677

All results from a given calculation for CF3PH2 (phosphine, (trifluoromethyl)-)

using model chemistry: B3LYP/SDD

States and conformations

All results from a given calculation for CF₃PH₂ (phosphine, (trifluoromethyl)-)