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	hartrees
Energy at 0K	-461.086631
Energy at 298.15K	-461.096339
HF Energy	-461.086631
Nuclear repulsion energy	177.332955

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3144	3002	31.25
2	A₁	3051	2913	21.16
3	A₁	1485	1418	6.46
4	A₁	1336	1275	2.71
5	A₁	976	932	35.88
6	A₁	662	632	0.17
7	A₁	297	283	0.06
8	A₂	3158	3015	0.00
9	A₂	1458	1392	0.00
10	A₂	783	748	0.00
11	A₂	185	177	0.00
12	E	3158	3015	10.54
12	E	3158	3015	10.55
13	E	3146	3003	1.87
13	E	3146	3003	1.87
14	E	3054	2915	14.20
14	E	3054	2915	14.20
15	E	1475	1408	7.79
15	E	1475	1408	7.79
16	E	1462	1395	4.33
16	E	1462	1395	4.33
17	E	1309	1250	2.31
17	E	1309	1250	2.31
18	E	959	916	24.69
18	E	959	916	24.70
19	E	834	796	0.81
19	E	834	796	0.81
20	E	720	688	11.61
20	E	720	688	11.61
21	E	252	241	0.05
21	E	252	241	0.05
22	E	211	201	0.04
22	E	211	201	0.04

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.597
C2	0.000	1.627	-0.277
C3	1.409	-0.814	-0.277
C4	-1.409	-0.814	-0.277
H5	0.000	1.519	-1.366
H6	-0.882	2.199	0.021
H7	0.882	2.199	0.021
H8	1.316	-0.760	-1.366
H9	2.346	-0.336	0.021
H10	1.464	-1.863	0.021
H11	-1.316	-0.760	-1.366
H12	-1.464	-1.863	0.021
H13	-2.346	-0.336	0.021

	P1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13
P1		1.8467	1.8467	1.8467	2.4815	2.4384	2.4384	2.4815	2.4384	2.4384	2.4815	2.4384	2.4384
C2	1.8467		2.8185	2.8185	1.0943	1.0925	1.0925	2.9350	3.0733	3.7968	2.9350	3.7968	3.0733
C3	1.8467	2.8185		2.8185	2.9350	3.7968	3.0733	1.0943	1.0925	1.0925	2.9350	3.0733	3.7968
C4	1.8467	2.8185	2.8185		2.9350	3.0733	3.7968	2.9350	3.7968	3.0733	1.0943	1.0925	1.0925
H5	2.4815	1.0943	2.9350	2.9350		1.7786	1.7786	2.6314	3.2965	3.9380	2.6314	3.9380	3.2965
H6	2.4384	1.0925	3.7968	3.0733	1.7786		1.7637	3.9380	4.1042	4.6912	3.2965	4.1042	2.9276
H7	2.4384	1.0925	3.0733	3.7968	1.7786	1.7637		3.2965	2.9276	4.1042	3.9380	4.6912	4.1042
H8	2.4815	2.9350	1.0943	2.9350	2.6314	3.9380	3.2965		1.7786	1.7786	2.6314	3.2965	3.9380
H9	2.4384	3.0733	1.0925	3.7968	3.2965	4.1042	2.9276	1.7786		1.7637	3.9380	4.1042	4.6912
H10	2.4384	3.7968	1.0925	3.0733	3.9380	4.6912	4.1042	1.7786	1.7637		3.2965	2.9276	4.1042
H11	2.4815	2.9350	2.9350	1.0943	2.6314	3.2965	3.9380	2.6314	3.9380	3.2965		1.7786	1.7786
H12	2.4384	3.7968	3.0733	1.0925	3.9380	4.1042	4.6912	3.2965	4.1042	2.9276	1.7786		1.7637
H13	2.4384	3.0733	3.7968	1.0925	3.2965	2.9276	4.1042	3.9380	4.6912	4.1042	1.7786	1.7637

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H5	112.549	P1	C2	H6	109.419
P1	C2	H7	109.419	P1	C3	H8	112.549
P1	C3	H9	109.419	P1	C3	H10	109.419
P1	C4	H11	112.549	P1	C4	H12	109.419
P1	C4	H13	109.419	C2	P1	C3	99.479
C2	P1	C4	99.479	C3	P1	C4	99.479
H5	C2	H6	108.847	H5	C2	H7	108.847
H6	C2	H7	107.636	H8	C3	H9	108.847
H8	C3	H10	108.847	H9	C3	H10	107.636
H11	C4	H12	108.847	H11	C4	H13	108.847
H12	C4	H13	107.636

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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	0.079
2	C	-0.483
3	C	-0.483
4	C	-0.483
5	H	0.143
6	H	0.157
7	H	0.157
8	H	0.143
9	H	0.157
10	H	0.157
11	H	0.143
12	H	0.157
13	H	0.157

<r²>	121.906
(<r²>)^1/2	11.041

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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