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	hartrees
Energy at 0K	-679.797949
Energy at 298.15K	-679.801859
HF Energy	-679.797949
Nuclear repulsion energy	249.164642

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2342	2321	32.50
2	A'	1126	1116	198.64
3	A'	1102	1092	317.15
4	A'	1054	1044	26.86
5	A'	784	777	48.19
6	A'	715	709	4.62
7	A'	501	497	1.04
8	A'	397	394	9.25
9	A'	268	265	0.72
10	A"	2353	2332	43.84
11	A"	1109	1099	200.17
12	A"	807	799	44.76
13	A"	500	496	1.57
14	A"	257	255	0.90
15	A"	158	157	4.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.381	-0.004	0.000
P2	-1.516	-0.110	0.000
F3	0.880	1.260	0.000
F4	0.880	-0.633	1.097
F5	0.880	-0.633	-1.097
H6	-1.647	0.868	-1.039
H7	-1.647	0.868	1.039

	C1	P2	F3	F4	F5	H6	H7
C1		1.9007	1.3584	1.3594	1.3594	2.4397	2.4397
P2	1.9007		2.7602	2.6866	2.6866	1.4331	1.4331
F3	1.3584	2.7602		2.1878	2.1878	2.7597	2.7597
F4	1.3594	2.6866	2.1878		2.1944	3.6330	2.9390
F5	1.3594	2.6866	2.1878	2.1944		2.9390	3.6330
H6	2.4397	1.4331	2.7597	3.6330	2.9390		2.0784
H7	2.4397	1.4331	2.7597	2.9390	3.6330	2.0784

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	P2	H6	93.009	C1	P2	H7	93.009
P2	C1	F3	114.735	P2	C1	F4	109.883
P2	C1	F5	109.883	F3	C1	F4	107.217
F3	C1	F5	107.217	F4	C1	F5	107.632
H6	P2	H7	92.964

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

using model chemistry: PBEPBE/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	C	0.320
2	P	0.126
3	F	-0.166
4	F	-0.170
5	F	-0.170
6	H	0.030
7	H	0.030

	x	y	z	Total
	-1.461	0.769	0.000	1.651
CHELPG
AIM
ESP

	x	y	z
x	5.955	-0.116	0.000
y	-0.116	5.050	0.000
z	0.000	0.000	5.276

<r²>	130.547
(<r²>)^1/2	11.426

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

using model chemistry: PBEPBE/6-311G**

States and conformations

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