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	hartrees
Energy at 0K	-460.734043
Energy at 298.15K	-460.743579
HF Energy	-460.734043
Nuclear repulsion energy	175.324020

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3060	3016	37.77
2	A₁	2973	2930	28.67
3	A₁	1469	1448	8.43
4	A₁	1324	1305	2.18
5	A₁	966	952	45.97
6	A₁	631	622	0.07
7	A₁	288	284	0.07
8	A₂	3076	3032	0.00
9	A₂	1439	1419	0.00
10	A₂	777	766	0.00
11	A₂	179	176	0.00
12	E	3076	3032	14.34
12	E	3076	3032	14.34
13	E	3061	3017	2.99
13	E	3061	3017	2.99
14	E	2975	2933	15.95
14	E	2975	2933	15.95
15	E	1457	1436	11.45
15	E	1457	1436	11.45
16	E	1447	1426	5.14
16	E	1447	1426	5.14
17	E	1295	1276	3.49
17	E	1295	1276	3.50
18	E	947	933	25.49
18	E	947	933	25.49
19	E	825	813	0.82
19	E	825	813	0.82
20	E	688	678	10.47
20	E	688	678	10.47
21	E	244	240	0.06
21	E	244	240	0.06
22	E	203	200	0.06
22	E	203	200	0.06

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.610
C2	0.000	1.643	-0.283
C3	1.423	-0.821	-0.283
C4	-1.423	-0.821	-0.283
H5	0.000	1.532	-1.383
H6	-0.890	2.224	0.014
H7	0.890	2.224	0.014
H8	1.327	-0.766	-1.383
H9	2.371	-0.341	0.014
H10	1.481	-1.882	0.014
H11	-1.327	-0.766	-1.383
H12	-1.481	-1.882	0.014
H13	-2.371	-0.341	0.014

	P1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13
P1		1.8701	1.8701	1.8701	2.5136	2.4681	2.4681	2.5136	2.4681	2.4681	2.5136	2.4681	2.4681
C2	1.8701		2.8457	2.8457	1.1054	1.1032	1.1032	2.9617	3.1056	3.8352	2.9617	3.8352	3.1056
C3	1.8701	2.8457		2.8457	2.9617	3.8352	3.1056	1.1054	1.1032	1.1032	2.9617	3.1056	3.8352
C4	1.8701	2.8457	2.8457		2.9617	3.1056	3.8352	2.9617	3.8352	3.1056	1.1054	1.1032	1.1032
H5	2.5136	1.1054	2.9617	2.9617		1.7947	1.7947	2.6530	3.3284	3.9748	2.6530	3.9748	3.3284
H6	2.4681	1.1032	3.8352	3.1056	1.7947		1.7795	3.9748	4.1483	4.7412	3.3284	4.1483	2.9616
H7	2.4681	1.1032	3.1056	3.8352	1.7947	1.7795		3.3284	2.9616	4.1483	3.9748	4.7412	4.1483
H8	2.5136	2.9617	1.1054	2.9617	2.6530	3.9748	3.3284		1.7947	1.7947	2.6530	3.3284	3.9748
H9	2.4681	3.1056	1.1032	3.8352	3.3284	4.1483	2.9616	1.7947		1.7795	3.9748	4.1483	4.7412
H10	2.4681	3.8352	1.1032	3.1056	3.9748	4.7412	4.1483	1.7947	1.7795		3.3284	2.9616	4.1483
H11	2.5136	2.9617	2.9617	1.1054	2.6530	3.3284	3.9748	2.6530	3.9748	3.3284		1.7947	1.7947
H12	2.4681	3.8352	3.1056	1.1032	3.9748	4.1483	4.7412	3.3284	4.1483	2.9616	1.7947		1.7795
H13	2.4681	3.1056	3.8352	1.1032	3.3284	2.9616	4.1483	3.9748	4.7412	4.1483	1.7947	1.7795

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H5	112.754	P1	C2	H6	109.505
P1	C2	H7	109.505	P1	C3	H8	112.754
P1	C3	H9	109.505	P1	C3	H10	109.505
P1	C4	H11	112.754	P1	C4	H12	109.505
P1	C4	H13	109.505	C2	P1	C3	99.080
C2	P1	C4	99.080	C3	P1	C4	99.080
H5	C2	H6	108.705	H5	C2	H7	108.705
H6	C2	H7	107.524	H8	C3	H9	108.705
H8	C3	H10	108.705	H9	C3	H10	107.524
H11	C4	H12	108.705	H11	C4	H13	108.705
H12	C4	H13	107.524

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

using model chemistry: PBEPBE/6-31G*

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	0.366
2	C	-0.653
3	C	-0.653
4	C	-0.653
5	H	0.169
6	H	0.181
7	H	0.181
8	H	0.169
9	H	0.181
10	H	0.181
11	H	0.169
12	H	0.181
13	H	0.181

<r²>	124.303
(<r²>)^1/2	11.149

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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