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	hartrees
Energy at 0K	-458.342079
Energy at 298.15K	-458.351683
HF Energy	-458.227750
Nuclear repulsion energy	173.117490

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3160	3160	29.48
2	A₁	3074	3074	19.87
3	A₁	1572	1572	12.84
4	A₁	1415	1415	3.76
5	A₁	1023	1023	45.38
6	A₁	609	609	0.17
7	A₁	284	284	0.28
8	A₂	3169	3169	0.00
9	A₂	1543	1543	0.00
10	A₂	862	862	0.00
11	A₂	166	166	0.00
12	E	3170	3170	11.58
12	E	3170	3170	11.59
13	E	3158	3158	4.33
13	E	3158	3158	4.34
14	E	3075	3075	14.22
14	E	3075	3075	14.22
15	E	1559	1559	14.33
15	E	1559	1559	14.33
16	E	1553	1553	5.67
16	E	1553	1553	5.67
17	E	1386	1386	3.04
17	E	1386	1386	3.04
18	E	1013	1013	21.49
18	E	1013	1013	21.49
19	E	898	898	0.64
19	E	898	898	0.64
20	E	665	665	6.42
20	E	665	665	6.42
21	E	241	241	0.10
21	E	241	241	0.10
22	E	188	188	0.01
22	E	188	188	0.01

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.640
C2	0.000	1.669	-0.299
C3	1.446	-0.835	-0.299
C4	-1.446	-0.835	-0.299
H5	0.000	1.513	-1.382
H6	-0.888	2.237	-0.013
H7	0.888	2.237	-0.013
H8	1.310	-0.756	-1.382
H9	2.381	-0.350	-0.013
H10	1.493	-1.888	-0.013
H11	-1.310	-0.756	-1.382
H12	-1.493	-1.888	-0.013
H13	-2.381	-0.350	-0.013

	P1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13
P1		1.9157	1.9157	1.9157	2.5253	2.4940	2.4940	2.5253	2.4940	2.4940	2.5253	2.4940	2.4940
C2	1.9157		2.8917	2.8917	1.0938	1.0922	1.0922	2.9619	3.1352	3.8685	2.9619	3.8685	3.1352
C3	1.9157	2.8917		2.8917	2.9619	3.8685	3.1352	1.0938	1.0922	1.0922	2.9619	3.1352	3.8685
C4	1.9157	2.8917	2.8917		2.9619	3.1352	3.8685	2.9619	3.8685	3.1352	1.0938	1.0922	1.0922
H5	2.5253	1.0938	2.9619	2.9619		1.7854	1.7854	2.6202	3.3187	3.9582	2.6202	3.9582	3.3187
H6	2.4940	1.0922	3.8685	3.1352	1.7854		1.7761	3.9582	4.1690	4.7629	3.3187	4.1690	2.9868
H7	2.4940	1.0922	3.1352	3.8685	1.7854	1.7761		3.3187	2.9868	4.1690	3.9582	4.7629	4.1690
H8	2.5253	2.9619	1.0938	2.9619	2.6202	3.9582	3.3187		1.7854	1.7854	2.6202	3.3187	3.9582
H9	2.4940	3.1352	1.0922	3.8685	3.3187	4.1690	2.9868	1.7854		1.7761	3.9582	4.1690	4.7629
H10	2.4940	3.8685	1.0922	3.1352	3.9582	4.7629	4.1690	1.7854	1.7761		3.3187	2.9868	4.1690
H11	2.5253	2.9619	2.9619	1.0938	2.6202	3.3187	3.9582	2.6202	3.9582	3.3187		1.7854	1.7854
H12	2.4940	3.8685	3.1352	1.0922	3.9582	4.1690	4.7629	3.3187	4.1690	2.9868	1.7854		1.7761
H13	2.4940	3.1352	3.8685	1.0922	3.3187	2.9868	4.1690	3.9582	4.7629	4.1690	1.7854	1.7761

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H5	111.133	P1	C2	H6	108.921
P1	C2	H7	108.921	P1	C3	H8	111.133
P1	C3	H9	108.921	P1	C3	H10	108.921
P1	C4	H11	111.133	P1	C4	H12	108.921
P1	C4	H13	108.921	C2	P1	C3	98.000
C2	P1	C4	98.000	C3	P1	C4	98.000
H5	C2	H6	109.517	H5	C2	H7	109.517
H6	C2	H7	108.792	H8	C3	H9	109.517
H8	C3	H10	109.517	H9	C3	H10	108.792
H11	C4	H12	109.517	H11	C4	H13	109.517
H12	C4	H13	108.792

All results from a given calculation for P(CH₃)₃ (trimethylphosphine)

using model chemistry: B2PLYP/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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	P	0.767
2	C	-0.864
3	C	-0.864
4	C	-0.864
5	H	0.197
6	H	0.205
7	H	0.205
8	H	0.197
9	H	0.205
10	H	0.205
11	H	0.197
12	H	0.205
13	H	0.205

<r²>	127.499
(<r²>)^1/2	11.292

All results from a given calculation for P(CH3)3 (trimethylphosphine)

using model chemistry: B2PLYP/3-21G

States and conformations

All results from a given calculation for P(CH₃)₃ (trimethylphosphine)