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	hartrees
Energy at 0K	-458.826471
Energy at 298.15K	-458.836257
HF Energy	-458.826471
Nuclear repulsion energy	176.250250

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3103	2985	39.32
2	A₁	3028	2913	23.75
3	A₁	1555	1496	10.77
4	A₁	1408	1354	4.74
5	A₁	1028	989	51.93
6	A₁	646	621	0.16
7	A₁	308	297	0.13
8	A₂	3110	2992	0.00
9	A₂	1525	1467	0.00
10	A₂	837	805	0.00
11	A₂	185	178	0.00
12	E	3111	2992	16.70
12	E	3111	2992	16.70
13	E	3101	2983	3.61
13	E	3101	2983	3.61
14	E	3029	2914	15.90
14	E	3029	2914	15.90
15	E	1542	1484	13.59
15	E	1542	1484	13.59
16	E	1534	1475	5.67
16	E	1534	1475	5.67
17	E	1383	1331	9.33
17	E	1383	1331	9.33
18	E	1004	966	26.92
18	E	1004	966	26.92
19	E	885	851	1.69
19	E	885	851	1.69
20	E	702	675	12.03
20	E	702	675	12.03
21	E	258	248	0.07
21	E	258	248	0.07
22	E	208	200	0.05
22	E	208	200	0.05

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.613
C2	0.000	1.633	-0.284
C3	1.414	-0.816	-0.284
C4	-1.414	-0.816	-0.284
H5	0.000	1.508	-1.374
H6	-0.886	2.210	0.005
H7	0.886	2.210	0.005
H8	1.306	-0.754	-1.374
H9	2.357	-0.338	0.005
H10	1.471	-1.873	0.005
H11	-1.306	-0.754	-1.374
H12	-1.471	-1.873	0.005
H13	-2.357	-0.338	0.005

	P1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13
P1		1.8629	1.8629	1.8629	2.4949	2.4580	2.4580	2.4949	2.4580	2.4580	2.4949	2.4580	2.4580
C2	1.8629		2.8277	2.8277	1.0978	1.0965	1.0965	2.9306	3.0859	3.8123	2.9306	3.8123	3.0859
C3	1.8629	2.8277		2.8277	2.9306	3.8123	3.0859	1.0978	1.0965	1.0965	2.9306	3.0859	3.8123
C4	1.8629	2.8277	2.8277		2.9306	3.0859	3.8123	2.9306	3.8123	3.0859	1.0978	1.0965	1.0965
H5	2.4949	1.0978	2.9306	2.9306		1.7837	1.7837	2.6112	3.2962	3.9360	2.6112	3.9360	3.2962
H6	2.4580	1.0965	3.8123	3.0859	1.7837		1.7721	3.9360	4.1247	4.7146	3.2962	4.1247	2.9425
H7	2.4580	1.0965	3.0859	3.8123	1.7837	1.7721		3.2962	2.9425	4.1247	3.9360	4.7146	4.1247
H8	2.4949	2.9306	1.0978	2.9306	2.6112	3.9360	3.2962		1.7837	1.7837	2.6112	3.2962	3.9360
H9	2.4580	3.0859	1.0965	3.8123	3.2962	4.1247	2.9425	1.7837		1.7721	3.9360	4.1247	4.7146
H10	2.4580	3.8123	1.0965	3.0859	3.9360	4.7146	4.1247	1.7837	1.7721		3.2962	2.9425	4.1247
H11	2.4949	2.9306	2.9306	1.0978	2.6112	3.2962	3.9360	2.6112	3.9360	3.2962		1.7837	1.7837
H12	2.4580	3.8123	3.0859	1.0965	3.9360	4.1247	4.7146	3.2962	4.1247	2.9425	1.7837		1.7721
H13	2.4580	3.0859	3.8123	1.0965	3.2962	2.9425	4.1247	3.9360	4.7146	4.1247	1.7837	1.7721

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H5	112.255	P1	C2	H6	109.577
P1	C2	H7	109.577	P1	C3	H8	112.255
P1	C3	H9	109.577	P1	C3	H10	109.577
P1	C4	H11	112.255	P1	C4	H12	109.577
P1	C4	H13	109.577	C2	P1	C3	98.743
C2	P1	C4	98.743	C3	P1	C4	98.743
H5	C2	H6	108.755	H5	C2	H7	108.755
H6	C2	H7	107.814	H8	C3	H9	108.755
H8	C3	H10	108.755	H9	C3	H10	107.814
H11	C4	H12	108.755	H11	C4	H13	108.755
H12	C4	H13	107.814

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

using model chemistry: B3LYP/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	0.626
2	C	-0.793
3	C	-0.793
4	C	-0.793
5	H	0.189
6	H	0.198
7	H	0.198
8	H	0.189
9	H	0.198
10	H	0.198
11	H	0.189
12	H	0.198
13	H	0.198

<r²>	123.265
(<r²>)^1/2	11.102

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

using model chemistry: B3LYP/3-21G*

States and conformations

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