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	hartrees
Energy at 0K	-679.706756
Energy at 298.15K	-679.710631
HF Energy	-679.706756
Nuclear repulsion energy	248.534662

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2328	2314	30.39
2	A'	1141	1134	202.18
3	A'	1108	1102	312.86
4	A'	1041	1035	19.05
5	A'	774	770	33.46
6	A'	711	707	5.27
7	A'	497	495	1.13
8	A'	392	390	8.21
9	A'	260	259	0.49
10	A"	2344	2330	43.77
11	A"	1132	1125	194.18
12	A"	798	794	35.67
13	A"	498	495	1.56
14	A"	248	247	0.72
15	A"	161	160	3.63

Atom	x (Å)	y (Å)	z (Å)
C1	0.385	-0.002	0.000
P2	-1.522	-0.116	0.000
F3	0.882	1.263	0.000
F4	0.882	-0.631	1.099
F5	0.882	-0.631	-1.099
H6	-1.654	0.872	-1.045
H7	-1.654	0.872	1.045

	C1	P2	F3	F4	F5	H6	H7
C1		1.9104	1.3590	1.3608	1.3608	2.4520	2.4520
P2	1.9104		2.7714	2.6931	2.6931	1.4439	1.4439
F3	1.3590	2.7714		2.1905	2.1905	2.7705	2.7705
F4	1.3608	2.6931	2.1905		2.1985	3.6453	2.9485
F5	1.3608	2.6931	2.1905	2.1985		2.9485	3.6453
H6	2.4520	1.4439	2.7705	3.6453	2.9485		2.0899
H7	2.4520	1.4439	2.7705	2.9485	3.6453	2.0899

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	P2	H6	92.887	C1	P2	H7	92.887
P2	C1	F3	114.870	P2	C1	F4	109.684
P2	C1	F5	109.684	F3	C1	F4	107.295
F3	C1	F5	107.295	F4	C1	F5	107.755
H6	P2	H7	92.723

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

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	0.297
2	P	0.042
3	F	-0.134
4	F	-0.140
5	F	-0.140
6	H	0.038
7	H	0.038

	x	y	z	Total
	-1.317	0.706	0.000	1.494
CHELPG
AIM
ESP

	x	y	z
x	5.798	-0.199	0.000
y	-0.199	4.836	0.000
z	0.000	0.000	5.143

<r²>	130.785
(<r²>)^1/2	11.436

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

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