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	hartrees
Energy at 0K	-460.945631
Energy at 298.15K	-460.955346
HF Energy	-460.681665
Nuclear repulsion energy	177.393249

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3117	2990	36.43
2	A₁	3041	2917	33.16
3	A₁	1497	1436	9.75
4	A₁	1344	1290	4.77
5	A₁	979	939	22.34
6	A₁	655	629	0.56
7	A₁	296	284	0.80
8	A₂	3131	3004	0.00
9	A₂	1471	1412	0.00
10	A₂	793	761	0.00
11	A₂	176	169	0.00
12	E	3131	3004	12.75
12	E	3131	3004	12.76
13	E	3117	2991	2.63
13	E	3117	2991	2.66
14	E	3043	2920	16.75
14	E	3043	2920	16.72
15	E	1488	1427	8.82
15	E	1488	1427	8.81
16	E	1477	1417	3.80
16	E	1477	1417	3.80
17	E	1320	1267	3.56
17	E	1320	1267	3.56
18	E	964	925	18.65
18	E	964	925	18.65
19	E	846	811	0.19
19	E	846	811	0.19
20	E	713	684	13.02
20	E	713	684	13.02
21	E	252	242	0.18
21	E	252	241	0.18
22	E	208	199	0.00
22	E	208	199	0.00

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.602
C2	0.000	1.627	-0.279
C3	1.409	-0.813	-0.279
C4	-1.409	-0.813	-0.279
H5	0.000	1.503	-1.362
H6	-0.880	2.197	0.012
H7	0.880	2.197	0.012
H8	1.301	-0.751	-1.362
H9	2.343	-0.337	0.012
H10	1.463	-1.861	0.012
H11	-1.301	-0.751	-1.362
H12	-1.463	-1.861	0.012
H13	-2.343	-0.337	0.012

	P1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13
P1		1.8500	1.8500	1.8500	2.4735	2.4394	2.4394	2.4735	2.4394	2.4394	2.4735	2.4394	2.4394
C2	1.8500		2.8174	2.8174	1.0904	1.0884	1.0884	2.9193	3.0706	3.7929	2.9193	3.7929	3.0706
C3	1.8500	2.8174		2.8174	2.9193	3.7929	3.0706	1.0904	1.0884	1.0884	2.9193	3.0706	3.7929
C4	1.8500	2.8174	2.8174		2.9193	3.0706	3.7929	2.9193	3.7929	3.0706	1.0904	1.0884	1.0884
H5	2.4735	1.0904	2.9193	2.9193		1.7737	1.7737	2.6029	3.2806	3.9170	2.6029	3.9170	3.2806
H6	2.4394	1.0884	3.7929	3.0706	1.7737		1.7596	3.9170	4.0997	4.6858	3.2806	4.0997	2.9262
H7	2.4394	1.0884	3.0706	3.7929	1.7737	1.7596		3.2806	2.9262	4.0997	3.9170	4.6858	4.0997
H8	2.4735	2.9193	1.0904	2.9193	2.6029	3.9170	3.2806		1.7737	1.7737	2.6029	3.2806	3.9170
H9	2.4394	3.0706	1.0884	3.7929	3.2806	4.0997	2.9262	1.7737		1.7596	3.9170	4.0997	4.6858
H10	2.4394	3.7929	1.0884	3.0706	3.9170	4.6858	4.0997	1.7737	1.7596		3.2806	2.9262	4.0997
H11	2.4735	2.9193	2.9193	1.0904	2.6029	3.2806	3.9170	2.6029	3.9170	3.2806		1.7737	1.7737
H12	2.4394	3.7929	3.0706	1.0884	3.9170	4.0997	4.6858	3.2806	4.0997	2.9262	1.7737		1.7596
H13	2.4394	3.0706	3.7929	1.0884	3.2806	2.9262	4.0997	3.9170	4.6858	4.0997	1.7737	1.7596

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H5	111.927	P1	C2	H6	109.487
P1	C2	H7	109.487	P1	C3	H8	111.927
P1	C3	H9	109.487	P1	C3	H10	109.487
P1	C4	H11	111.927	P1	C4	H12	109.487
P1	C4	H13	109.487	C2	P1	C3	99.185
C2	P1	C4	99.185	C3	P1	C4	99.185
H5	C2	H6	108.990	H5	C2	H7	108.990
H6	C2	H7	107.869	H8	C3	H9	108.990
H8	C3	H10	108.990	H9	C3	H10	107.869
H11	C4	H12	108.990	H11	C4	H13	108.990
H12	C4	H13	107.869

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

using model chemistry: B2PLYP=FULL/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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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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All results from a given calculation for P(CH3)3 (trimethylphosphine)

using model chemistry: B2PLYP=FULL/aug-cc-pVTZ

States and conformations

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