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	hartrees
Energy at 0K	-458.726536
Energy at 298.15K	-458.736110
HF Energy	-458.726536
Nuclear repulsion energy	172.962660

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3136	3026	31.30
2	A₁	3051	2944	20.72
3	A₁	1554	1500	13.28
4	A₁	1393	1345	3.63
5	A₁	1014	978	48.08
6	A₁	601	580	0.10
7	A₁	283	273	0.20
8	A₂	3144	3033	0.00
9	A₂	1524	1471	0.00
10	A₂	851	821	0.00
11	A₂	169	164	0.00
12	E	3145	3034	12.92
12	E	3145	3034	12.92
13	E	3134	3024	4.33
13	E	3134	3024	4.33
14	E	3052	2945	15.32
14	E	3052	2945	15.32
15	E	1541	1487	15.36
15	E	1541	1487	15.36
16	E	1535	1481	5.40
16	E	1535	1481	5.40
17	E	1365	1317	3.51
17	E	1365	1317	3.51
18	E	1001	966	22.01
18	E	1001	966	22.01
19	E	886	855	0.88
19	E	886	855	0.88
20	E	657	634	6.06
20	E	657	634	6.07
21	E	241	233	0.07
21	E	241	233	0.07
22	E	187	181	0.02
22	E	187	181	0.02

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.643
C2	0.000	1.670	-0.301
C3	1.446	-0.835	-0.301
C4	-1.446	-0.835	-0.301
H5	0.000	1.513	-1.385
H6	-0.889	2.238	-0.013
H7	0.889	2.238	-0.013
H8	1.310	-0.756	-1.385
H9	2.383	-0.349	-0.013
H10	1.494	-1.889	-0.013
H11	-1.310	-0.756	-1.385
H12	-1.494	-1.889	-0.013
H13	-2.383	-0.349	-0.013

	P1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13
P1		1.9177	1.9177	1.9177	2.5296	2.4959	2.4959	2.5296	2.4959	2.4959	2.5296	2.4959	2.4959
C2	1.9177		2.8918	2.8918	1.0953	1.0938	1.0938	2.9626	3.1362	3.8701	2.9626	3.8701	3.1362
C3	1.9177	2.8918		2.8918	2.9626	3.8701	3.1362	1.0953	1.0938	1.0938	2.9626	3.1362	3.8701
C4	1.9177	2.8918	2.8918		2.9626	3.1362	3.8701	2.9626	3.8701	3.1362	1.0953	1.0938	1.0938
H5	2.5296	1.0953	2.9626	2.9626		1.7883	1.7883	2.6203	3.3206	3.9605	2.6203	3.9605	3.3206
H6	2.4959	1.0938	3.8701	3.1362	1.7883		1.7780	3.9605	4.1712	4.7656	3.3206	4.1712	2.9876
H7	2.4959	1.0938	3.1362	3.8701	1.7883	1.7780		3.3206	2.9876	4.1712	3.9605	4.7656	4.1712
H8	2.5296	2.9626	1.0953	2.9626	2.6203	3.9605	3.3206		1.7883	1.7883	2.6203	3.3206	3.9605
H9	2.4959	3.1362	1.0938	3.8701	3.3206	4.1712	2.9876	1.7883		1.7780	3.9605	4.1712	4.7656
H10	2.4959	3.8701	1.0938	3.1362	3.9605	4.7656	4.1712	1.7883	1.7780		3.3206	2.9876	4.1712
H11	2.5296	2.9626	2.9626	1.0953	2.6203	3.3206	3.9605	2.6203	3.9605	3.3206		1.7883	1.7883
H12	2.4959	3.8701	3.1362	1.0938	3.9605	4.1712	4.7656	3.3206	4.1712	2.9876	1.7883		1.7780
H13	2.4959	3.1362	3.8701	1.0938	3.3206	2.9876	4.1712	3.9605	4.7656	4.1712	1.7883	1.7780

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H5	111.241	P1	C2	H6	108.853
P1	C2	H7	108.853	P1	C3	H8	111.241
P1	C3	H9	108.853	P1	C3	H10	108.853
P1	C4	H11	111.241	P1	C4	H12	108.853
P1	C4	H13	108.853	C2	P1	C3	97.873
C2	P1	C4	97.873	C3	P1	C4	97.873
H5	C2	H6	109.559	H5	C2	H7	109.559
H6	C2	H7	108.732	H8	C3	H9	109.559
H8	C3	H10	109.559	H9	C3	H10	108.732
H11	C4	H12	109.559	H11	C4	H13	109.559
H12	C4	H13	108.732

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

using model chemistry: B3LYPultrafine/3-21G

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	0.745
2	C	-0.862
3	C	-0.862
4	C	-0.862
5	H	0.199
6	H	0.207
7	H	0.207
8	H	0.199
9	H	0.207
10	H	0.207
11	H	0.199
12	H	0.207
13	H	0.207

<r²>	127.357
(<r²>)^1/2	11.285

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

using model chemistry: B3LYPultrafine/3-21G

States and conformations

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