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	hartrees
Energy at 0K	-680.100856
Energy at 298.15K	-680.104706
HF Energy	-680.100856
Nuclear repulsion energy	247.656609

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2330	2311	60.15
2	A'	1141	1132	155.21
3	A'	1105	1096	270.22
4	A'	1083	1074	56.12
5	A'	807	800	46.08
6	A'	702	696	4.10
7	A'	490	486	1.22
8	A'	387	384	9.06
9	A'	264	262	0.52
10	A"	2344	2325	81.72
11	A"	1122	1113	177.98
12	A"	817	810	41.43
13	A"	489	485	1.75
14	A"	251	249	1.09
15	A"	163	161	4.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.386	-0.001	0.000
P2	-1.523	-0.115	0.000
F3	0.885	1.271	0.000
F4	0.885	-0.634	1.105
F5	0.885	-0.634	-1.105
H6	-1.680	0.855	-1.044
H7	-1.680	0.855	1.044

	C1	P2	F3	F4	F5	H6	H7
C1		1.9126	1.3661	1.3679	1.3679	2.4687	2.4687
P2	1.9126		2.7782	2.6997	2.6997	1.4343	1.4343
F3	1.3661	2.7782		2.2024	2.2024	2.8007	2.8007
F4	1.3679	2.6997	2.2024		2.2107	3.6633	2.9669
F5	1.3679	2.6997	2.2024	2.2107		2.9669	3.6633
H6	2.4687	1.4343	2.8007	3.6633	2.9669		2.0885
H7	2.4687	1.4343	2.8007	2.9669	3.6633	2.0885

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	P2	H6	93.967	C1	P2	H7	93.967
P2	C1	F3	114.833	P2	C1	F4	109.646
P2	C1	F5	109.646	F3	C1	F4	107.328
F3	C1	F5	107.328	F4	C1	F5	107.810
H6	P2	H7	93.445

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

using model chemistry: BLYP/6-31G*

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	0.558
2	P	0.056
3	F	-0.225
4	F	-0.231
5	F	-0.231
6	H	0.037
7	H	0.037

	x	y	z	Total
	-1.242	0.800	0.000	1.477
CHELPG
AIM
ESP

	x	y	z
x	5.795	-0.149	0.000
y	-0.149	4.586	0.000
z	0.000	0.000	4.963

<r²>	131.501
(<r²>)^1/2	11.467

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

using model chemistry: BLYP/6-31G*

States and conformations

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