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	hartrees
Energy at 0K	-28.851617
Energy at 298.15K	-28.861146
HF Energy	-28.851617
Nuclear repulsion energy	70.128191

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3090	3011	76.57
2	A₁	2985	2909	43.07
3	A₁	1508	1469	18.22
4	A₁	1366	1331	4.48
5	A₁	1001	975	46.59
6	A₁	600	585	0.48
7	A₁	283	275	0.33
8	A₂	3102	3023	0.00
9	A₂	1479	1441	0.00
10	A₂	830	809	0.00
11	A₂	152	148	0.00
12	E	3104	3025	32.23
12	E	3104	3025	32.28
13	E	3088	3009	8.69
13	E	3088	3009	8.69
14	E	2984	2908	38.16
14	E	2984	2908	38.17
15	E	1496	1458	14.39
15	E	1496	1458	14.39
16	E	1490	1452	6.51
16	E	1490	1452	6.51
17	E	1337	1303	6.47
17	E	1337	1303	6.47
18	E	985	960	22.30
18	E	985	960	22.30
19	E	865	843	0.08
19	E	865	843	0.08
20	E	665	648	9.48
20	E	665	648	9.48
21	E	239	233	0.10
21	E	239	233	0.10
22	E	183	178	0.04
22	E	183	178	0.04

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.630
C2	0.000	1.686	-0.294
C3	1.460	-0.843	-0.294
C4	-1.460	-0.843	-0.294
H5	0.000	1.555	-1.385
H6	-0.888	2.256	0.001
H7	0.888	2.256	0.001
H8	1.347	-0.778	-1.385
H9	2.398	-0.359	0.001
H10	1.510	-1.897	0.001
H11	-1.347	-0.778	-1.385
H12	-1.510	-1.897	0.001
H13	-2.398	-0.359	0.001

	P1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13
P1		1.9224	1.9224	1.9224	2.5454	2.5049	2.5049	2.5454	2.5049	2.5049	2.5454	2.5049	2.5049
C2	1.9224		2.9196	2.9196	1.0985	1.0963	1.0963	3.0120	3.1652	3.8993	3.0120	3.8993	3.1652
C3	1.9224	2.9196		2.9196	3.0120	3.8993	3.1652	1.0985	1.0963	1.0963	3.0120	3.1652	3.8993
C4	1.9224	2.9196	2.9196		3.0120	3.1652	3.8993	3.0120	3.8993	3.1652	1.0985	1.0963	1.0963
H5	2.5454	1.0985	3.0120	3.0120		1.7895	1.7895	2.6939	3.3671	4.0153	2.6939	4.0153	3.3671
H6	2.5049	1.0963	3.8993	3.1652	1.7895		1.7763	4.0153	4.1998	4.7961	3.3671	4.1998	3.0198
H7	2.5049	1.0963	3.1652	3.8993	1.7895	1.7763		3.3671	3.0198	4.1998	4.0153	4.7961	4.1998
H8	2.5454	3.0120	1.0985	3.0120	2.6939	4.0153	3.3671		1.7895	1.7895	2.6939	3.3671	4.0153
H9	2.5049	3.1652	1.0963	3.8993	3.3671	4.1998	3.0198	1.7895		1.7763	4.0153	4.1998	4.7961
H10	2.5049	3.8993	1.0963	3.1652	4.0153	4.7961	4.1998	1.7895	1.7763		3.3671	3.0198	4.1998
H11	2.5454	3.0120	3.0120	1.0985	2.6939	3.3671	4.0153	2.6939	4.0153	3.3671		1.7895	1.7895
H12	2.5049	3.8993	3.1652	1.0963	4.0153	4.1998	4.7961	3.3671	4.1998	3.0198	1.7895		1.7763
H13	2.5049	3.1652	3.8993	1.0963	3.3671	3.0198	4.1998	4.0153	4.7961	4.1998	1.7895	1.7763

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H5	111.922	P1	C2	H6	109.072
P1	C2	H7	109.072	P1	C3	H8	111.922
P1	C3	H9	109.072	P1	C3	H10	109.072
P1	C4	H11	111.922	P1	C4	H12	109.072
P1	C4	H13	109.072	C2	P1	C3	98.819
C2	P1	C4	98.819	C3	P1	C4	98.819
H5	C2	H6	109.239	H5	C2	H7	109.239
H6	C2	H7	108.224	H8	C3	H9	109.239
H8	C3	H10	109.239	H9	C3	H10	108.224
H11	C4	H12	109.239	H11	C4	H13	109.239
H12	C4	H13	108.224

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	0.561
2	C	-0.689
3	C	-0.689
4	C	-0.689
5	H	0.160
6	H	0.171
7	H	0.171
8	H	0.160
9	H	0.171
10	H	0.171
11	H	0.160
12	H	0.171
13	H	0.171

<r²>	107.141
(<r²>)^1/2	10.351

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)