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	hartrees
Energy at 0K	-676.692479
Energy at 298.15K	-676.696452
HF Energy	-676.692479
Nuclear repulsion energy	249.137825

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2456	2363	34.84
2	A'	1219	1173	138.27
3	A'	1160	1116	194.64
4	A'	1144	1100	74.07
5	A'	861	828	43.18
6	A'	703	676	5.49
7	A'	486	467	4.80
8	A'	410	394	16.67
9	A'	261	252	0.54
10	A"	2458	2365	53.27
11	A"	1205	1159	130.63
12	A"	888	854	41.44
13	A"	487	469	5.42
14	A"	245	236	2.44
15	A"	183	176	4.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.368	-0.000	0.000
P2	-1.484	-0.115	0.000
F3	0.865	1.282	0.000
F4	0.865	-0.639	1.116
F5	0.865	-0.639	-1.116
H6	-1.645	0.841	-1.034
H7	-1.645	0.841	1.034

	C1	P2	F3	F4	F5	H6	H7
C1		1.8550	1.3754	1.3788	1.3788	2.4138	2.4138
P2	1.8550		2.7325	2.6526	2.6526	1.4171	1.4171
F3	1.3754	2.7325		2.2221	2.2221	2.7497	2.7497
F4	1.3788	2.6526	2.2221		2.2324	3.6209	2.9145
F5	1.3788	2.6526	2.2221	2.2324		2.9145	3.6209
H6	2.4138	1.4171	2.7497	3.6209	2.9145		2.0680
H7	2.4138	1.4171	2.7497	2.9145	3.6209	2.0680

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	P2	H6	94.115	C1	P2	H7	94.115
P2	C1	F3	114.714	P2	C1	F4	109.342
P2	C1	F5	109.342	F3	C1	F4	107.568
F3	C1	F5	107.568	F4	C1	F5	108.104
H6	P2	H7	93.722

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

using model chemistry: B3LYP/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	0.584
2	P	0.135
3	F	-0.280
4	F	-0.281
5	F	-0.281
6	H	0.062
7	H	0.062

	x	y	z	Total
	-1.602	0.840	0.000	1.809
CHELPG
AIM
ESP

	x	y	z
x	4.639	-0.209	0.000
y	-0.209	3.936	0.000
z	0.000	0.000	4.411

<r²>	129.371
(<r²>)^1/2	11.374

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

using model chemistry: B3LYP/3-21G*

States and conformations

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