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	hartrees
Energy at 0K	-676.421062
Energy at 298.15K	-676.424981
HF Energy	-676.421062
Nuclear repulsion energy	246.998406

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2279	2191	50.99
2	A'	1229	1182	166.85
3	A'	1148	1103	166.92
4	A'	1120	1076	138.56
5	A'	815	784	35.57
6	A'	698	671	11.74
7	A'	491	472	5.92
8	A'	390	375	9.39
9	A'	264	253	1.78
10	A"	2289	2200	63.12
11	A"	1234	1186	142.18
12	A"	853	820	40.90
13	A"	489	470	6.92
14	A"	255	245	3.11
15	A"	157	151	8.87

Atom	x (Å)	y (Å)	z (Å)
C1	0.394	-0.013	0.000
P2	-1.522	-0.095	0.000
F3	0.882	1.269	0.000
F4	0.882	-0.648	1.113
F5	0.882	-0.648	-1.113
H6	-1.665	0.873	-1.058
H7	-1.665	0.873	1.058

	C1	P2	F3	F4	F5	H6	H7
C1		1.9183	1.3714	1.3706	1.3706	2.4791	2.4791
P2	1.9183		2.7637	2.7063	2.7063	1.4409	1.4409
F3	1.3714	2.7637		2.2163	2.2163	2.7863	2.7863
F4	1.3706	2.7063	2.2163		2.2251	3.6760	2.9669
F5	1.3706	2.7063	2.2163	2.2251		2.9669	3.6760
H6	2.4791	1.4409	2.7863	3.6760	2.9669		2.1168
H7	2.4791	1.4409	2.7863	2.9669	3.6760	2.1168

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	P2	H6	94.047	C1	P2	H7	94.047
P2	C1	F3	113.253	P2	C1	F4	109.616
P2	C1	F5	109.616	F3	C1	F4	107.854
F3	C1	F5	107.854	F4	C1	F5	108.526
H6	P2	H7	94.536

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

using model chemistry: B3PW91/3-21G

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	0.506
2	P	0.245
3	F	-0.278
4	F	-0.276
5	F	-0.276
6	H	0.040
7	H	0.040

	x	y	z	Total
	-1.321	1.162	0.000	1.759
CHELPG
AIM
ESP

	x	y	z
x	4.904	-0.284	0.000
y	-0.284	3.981	0.000
z	0.000	0.000	4.574

<r²>	132.425
(<r²>)^1/2	11.508

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

using model chemistry: B3PW91/3-21G

States and conformations

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