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	hartrees
Energy at 0K	-461.060381
Energy at 298.15K	-461.069879
HF Energy	-461.060381
Nuclear repulsion energy	173.401584

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3145	3024	68.81
2	A₁	3041	2923	31.75
3	A₁	1511	1453	19.04
4	A₁	1385	1331	8.51
5	A₁	1026	986	53.27
6	A₁	615	591	0.30
7	A₁	290	279	0.15
8	A₂	3154	3032	0.00
9	A₂	1484	1427	0.00
10	A₂	846	813	0.00
11	A₂	131	126	0.00
12	E	3156	3034	27.57
12	E	3156	3034	27.57
13	E	3143	3022	7.81
13	E	3143	3022	7.81
14	E	3042	2924	34.13
14	E	3042	2924	34.13
15	E	1502	1443	17.10
15	E	1502	1443	17.10
16	E	1492	1434	6.61
16	E	1492	1434	6.61
17	E	1357	1304	11.93
17	E	1357	1304	11.93
18	E	1003	964	28.49
18	E	1003	964	28.50
19	E	891	857	1.77
19	E	891	857	1.77
20	E	672	646	7.69
20	E	672	646	7.69
21	E	244	234	0.06
21	E	244	234	0.06
22	E	181	174	0.08
22	E	181	174	0.08

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.625
C2	0.000	1.670	-0.290
C3	1.446	-0.835	-0.290
C4	-1.446	-0.835	-0.290
H5	0.000	1.538	-1.380
H6	-0.887	2.243	0.000
H7	0.887	2.243	0.000
H8	1.332	-0.769	-1.380
H9	2.386	-0.353	0.000
H10	1.499	-1.890	0.000
H11	-1.332	-0.769	-1.380
H12	-1.499	-1.890	0.000
H13	-2.386	-0.353	0.000

	P1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13
P1		1.9039	1.9039	1.9039	2.5269	2.4920	2.4920	2.5269	2.4920	2.4920	2.5269	2.4920	2.4920
C2	1.9039		2.8918	2.8918	1.0977	1.0960	1.0960	2.9848	3.1418	3.8735	2.9848	3.8735	3.1418
C3	1.9039	2.8918		2.8918	2.9848	3.8735	3.1418	1.0977	1.0960	1.0960	2.9848	3.1418	3.8735
C4	1.9039	2.8918	2.8918		2.9848	3.1418	3.8735	2.9848	3.8735	3.1418	1.0977	1.0960	1.0960
H5	2.5269	1.0977	2.9848	2.9848		1.7862	1.7862	2.6641	3.3433	3.9882	2.6641	3.9882	3.3433
H6	2.4920	1.0960	3.8735	3.1418	1.7862		1.7750	3.9882	4.1785	4.7730	3.3433	4.1785	2.9980
H7	2.4920	1.0960	3.1418	3.8735	1.7862	1.7750		3.3433	2.9980	4.1785	3.9882	4.7730	4.1785
H8	2.5269	2.9848	1.0977	2.9848	2.6641	3.9882	3.3433		1.7862	1.7862	2.6641	3.3433	3.9882
H9	2.4920	3.1418	1.0960	3.8735	3.3433	4.1785	2.9980	1.7862		1.7750	3.9882	4.1785	4.7730
H10	2.4920	3.8735	1.0960	3.1418	3.9882	4.7730	4.1785	1.7862	1.7750		3.3433	2.9980	4.1785
H11	2.5269	2.9848	2.9848	1.0977	2.6641	3.3433	3.9882	2.6641	3.9882	3.3433		1.7862	1.7862
H12	2.4920	3.8735	3.1418	1.0960	3.9882	4.1785	4.7730	3.3433	4.1785	2.9980	1.7862		1.7750
H13	2.4920	3.1418	3.8735	1.0960	3.3433	2.9980	4.1785	3.9882	4.7730	4.1785	1.7862	1.7750

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H5	111.847	P1	C2	H6	109.365
P1	C2	H7	109.365	P1	C3	H8	111.847
P1	C3	H9	109.365	P1	C3	H10	109.365
P1	C4	H11	111.847	P1	C4	H12	109.365
P1	C4	H13	109.365	C2	P1	C3	98.830
C2	P1	C4	98.830	C3	P1	C4	98.830
H5	C2	H6	109.021	H5	C2	H7	109.021
H6	C2	H7	108.145	H8	C3	H9	109.021
H8	C3	H10	109.021	H9	C3	H10	108.145
H11	C4	H12	109.021	H11	C4	H13	109.021
H12	C4	H13	108.145

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

using model chemistry: B3LYP/SDD

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	0.644
2	C	-0.893
3	C	-0.893
4	C	-0.893
5	H	0.220
6	H	0.229
7	H	0.229
8	H	0.220
9	H	0.229
10	H	0.229
11	H	0.220
12	H	0.229
13	H	0.229

<r²>	127.162
(<r²>)^1/2	11.277

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

using model chemistry: B3LYP/SDD

States and conformations

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