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	hartrees
Energy at 0K	-680.285752
Energy at 298.15K	-680.289831
HF Energy	-680.285752
Nuclear repulsion energy	252.558787

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2441	2339	21.46
2	A'	1195	1146	218.58
3	A'	1169	1121	276.82
4	A'	1092	1047	15.87
5	A'	823	789	37.52
6	A'	756	724	5.01
7	A'	523	501	1.34
8	A'	417	399	13.23
9	A'	277	265	0.56
10	A"	2450	2349	31.92
11	A"	1173	1124	200.23
12	A"	849	814	41.27
13	A"	524	503	1.94
14	A"	266	255	0.83
15	A"	168	161	3.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.376	-0.005	0.000
P2	-1.502	-0.106	0.000
F3	0.871	1.237	0.000
F4	0.871	-0.624	1.080
F5	0.871	-0.624	-1.080
H6	-1.626	0.855	-1.031
H7	-1.626	0.855	1.031

	C1	P2	F3	F4	F5	H6	H7
C1		1.8812	1.3372	1.3390	1.3390	2.4108	2.4108
P2	1.8812		2.7269	2.6581	2.6581	1.4146	1.4146
F3	1.3372	2.7269		2.1514	2.1514	2.7283	2.7283
F4	1.3390	2.6581	2.1514		2.1591	3.5883	2.9027
F5	1.3390	2.6581	2.1514	2.1591		2.9027	3.5883
H6	2.4108	1.4146	2.7283	3.5883	2.9027		2.0611
H7	2.4108	1.4146	2.7283	2.9027	3.5883	2.0611

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	P2	H6	92.930	C1	P2	H7	92.930
P2	C1	F3	114.786	P2	C1	F4	110.132
P2	C1	F5	110.132	F3	C1	F4	107.010
F3	C1	F5	107.010	F4	C1	F5	107.460
H6	P2	H7	93.517

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

using model chemistry: B1B95/aug-cc-pVTZ

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	0.887
2	P	-0.386
3	F	-0.290
4	F	-0.278
5	F	-0.278
6	H	0.173
7	H	0.173

	x	y	z	Total
	-1.761	0.663	0.000	1.882
CHELPG
AIM
ESP

	x	y	z
x	7.045	-0.059	0.000
y	-0.059	6.041	0.000
z	0.000	0.000	6.037

<r²>	127.759
(<r²>)^1/2	11.303

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

using model chemistry: B1B95/aug-cc-pVTZ

States and conformations

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