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	hartrees
Energy at 0K	-28.908800
Energy at 298.15K	-28.918388
HF Energy	-28.908800
Nuclear repulsion energy	70.910841

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3085	2990	70.29
2	A₁	3004	2912	39.92
3	A₁	1500	1454	11.20
4	A₁	1353	1312	3.25
5	A₁	972	943	31.48
6	A₁	627	608	0.33
7	A₁	294	285	0.52
8	A₂	3095	3000	0.00
9	A₂	1473	1428	0.00
10	A₂	789	765	0.00
11	A₂	174	169	0.00
12	E	3096	3001	32.77
12	E	3096	3001	32.81
13	E	3084	2989	6.85
13	E	3084	2989	6.85
14	E	3004	2912	29.42
14	E	3004	2912	29.43
15	E	1489	1443	12.22
15	E	1489	1443	12.22
16	E	1480	1435	4.54
16	E	1480	1435	4.54
17	E	1324	1284	2.69
17	E	1324	1284	2.69
18	E	956	927	19.72
18	E	956	927	19.72
19	E	834	808	0.11
19	E	834	808	0.11
20	E	685	664	12.31
20	E	685	664	12.31
21	E	245	238	0.18
21	E	245	238	0.18
22	E	202	196	0.02
22	E	202	196	0.02

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.615
C2	0.000	1.655	-0.286
C3	1.433	-0.827	-0.286
C4	-1.433	-0.827	-0.286
H5	0.000	1.540	-1.379
H6	-0.886	2.232	0.009
H7	0.886	2.232	0.009
H8	1.334	-0.770	-1.379
H9	2.376	-0.349	0.009
H10	1.490	-1.883	0.009
H11	-1.334	-0.770	-1.379
H12	-1.490	-1.883	0.009
H13	-2.376	-0.349	0.009

	P1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13
P1		1.8840	1.8840	1.8840	2.5193	2.4765	2.4765	2.5193	2.4765	2.4765	2.5193	2.4765	2.4765
C2	1.8840		2.8663	2.8663	1.0990	1.0973	1.0973	2.9758	3.1220	3.8501	2.9758	3.8501	3.1220
C3	1.8840	2.8663		2.8663	2.9758	3.8501	3.1220	1.0990	1.0973	1.0973	2.9758	3.1220	3.8501
C4	1.8840	2.8663	2.8663		2.9758	3.1220	3.8501	2.9758	3.8501	3.1220	1.0990	1.0973	1.0973
H5	2.5193	1.0990	2.9758	2.9758		1.7854	1.7854	2.6681	3.3376	3.9831	2.6681	3.9831	3.3376
H6	2.4765	1.0973	3.8501	3.1220	1.7854		1.7711	3.9831	4.1591	4.7515	3.3376	4.1591	2.9804
H7	2.4765	1.0973	3.1220	3.8501	1.7854	1.7711		3.3376	2.9804	4.1591	3.9831	4.7515	4.1591
H8	2.5193	2.9758	1.0990	2.9758	2.6681	3.9831	3.3376		1.7854	1.7854	2.6681	3.3376	3.9831
H9	2.4765	3.1220	1.0973	3.8501	3.3376	4.1591	2.9804	1.7854		1.7711	3.9831	4.1591	4.7515
H10	2.4765	3.8501	1.0973	3.1220	3.9831	4.7515	4.1591	1.7854	1.7711		3.3376	2.9804	4.1591
H11	2.5193	2.9758	2.9758	1.0990	2.6681	3.3376	3.9831	2.6681	3.9831	3.3376		1.7854	1.7854
H12	2.4765	3.8501	3.1220	1.0973	3.9831	4.1591	4.7515	3.3376	4.1591	2.9804	1.7854		1.7711
H13	2.4765	3.1220	3.8501	1.0973	3.3376	2.9804	4.1591	3.9831	4.7515	4.1591	1.7854	1.7711

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H5	112.575	P1	C2	H6	109.496
P1	C2	H7	109.496	P1	C3	H8	112.575
P1	C3	H9	109.496	P1	C3	H10	109.496
P1	C4	H11	112.575	P1	C4	H12	109.496
P1	C4	H13	109.496	C2	P1	C3	99.054
C2	P1	C4	99.054	C3	P1	C4	99.054
H5	C2	H6	108.766	H5	C2	H7	108.766
H6	C2	H7	107.615	H8	C3	H9	108.766
H8	C3	H10	108.766	H9	C3	H10	107.615
H11	C4	H12	108.766	H11	C4	H13	108.766
H12	C4	H13	107.615

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

using model chemistry: B3LYP/CEP-121G*

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	0.172
2	C	-0.568
3	C	-0.568
4	C	-0.568
5	H	0.159
6	H	0.176
7	H	0.176
8	H	0.159
9	H	0.176
10	H	0.176
11	H	0.159
12	H	0.176
13	H	0.176

<r²>	104.694
(<r²>)^1/2	10.232

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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