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	hartrees
Energy at 0K	-460.784685
Energy at 298.15K	-460.794232
HF Energy	-460.784685
Nuclear repulsion energy	175.819225

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3037	3006	42.56
2	A₁	2953	2922	43.13
3	A₁	1456	1441	14.23
4	A₁	1317	1303	4.08
5	A₁	963	953	45.49
6	A₁	630	624	0.09
7	A₁	283	280	0.62
8	A₂	3054	3022	0.00
9	A₂	1424	1409	0.00
10	A₂	776	768	0.00
11	A₂	179	177	0.00
12	E	3054	3022	17.27
12	E	3054	3022	17.27
13	E	3037	3005	4.24
13	E	3037	3005	4.24
14	E	2954	2924	20.64
14	E	2954	2924	20.64
15	E	1442	1427	15.60
15	E	1442	1427	15.60
16	E	1434	1419	4.92
16	E	1434	1419	4.92
17	E	1287	1274	8.07
17	E	1287	1274	8.07
18	E	941	932	25.15
18	E	941	932	25.15
19	E	826	817	0.63
19	E	826	817	0.63
20	E	684	677	12.08
20	E	684	677	12.08
21	E	243	240	0.15
21	E	243	240	0.15
22	E	203	201	0.05
22	E	203	201	0.05

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.611
C2	0.000	1.636	-0.283
C3	1.417	-0.818	-0.283
C4	-1.417	-0.818	-0.283
H5	0.000	1.525	-1.380
H6	-0.886	2.219	0.011
H7	0.886	2.219	0.011
H8	1.320	-0.762	-1.380
H9	2.365	-0.342	0.011
H10	1.478	-1.877	0.011
H11	-1.320	-0.762	-1.380
H12	-1.478	-1.877	0.011
H13	-2.365	-0.342	0.011

	P1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13
P1		1.8647	1.8647	1.8647	2.5083	2.4635	2.4635	2.5083	2.4635	2.4635	2.5083	2.4635	2.4635
C2	1.8647		2.8342	2.8342	1.1031	1.1005	1.1005	2.9499	3.0968	3.8230	2.9499	3.8230	3.0968
C3	1.8647	2.8342		2.8342	2.9499	3.8230	3.0968	1.1031	1.1005	1.1005	2.9499	3.0968	3.8230
C4	1.8647	2.8342	2.8342		2.9499	3.0968	3.8230	2.9499	3.8230	3.0968	1.1031	1.1005	1.1005
H5	2.5083	1.1031	2.9499	2.9499		1.7896	1.7896	2.6409	3.3181	3.9613	2.6409	3.9613	3.3181
H6	2.4635	1.1005	3.8230	3.0968	1.7896		1.7729	3.9613	4.1382	4.7293	3.3181	4.1382	2.9564
H7	2.4635	1.1005	3.0968	3.8230	1.7896	1.7729		3.3181	2.9564	4.1382	3.9613	4.7293	4.1382
H8	2.5083	2.9499	1.1031	2.9499	2.6409	3.9613	3.3181		1.7896	1.7896	2.6409	3.3181	3.9613
H9	2.4635	3.0968	1.1005	3.8230	3.3181	4.1382	2.9564	1.7896		1.7729	3.9613	4.1382	4.7293
H10	2.4635	3.8230	1.1005	3.0968	3.9613	4.7293	4.1382	1.7896	1.7729		3.3181	2.9564	4.1382
H11	2.5083	2.9499	2.9499	1.1031	2.6409	3.3181	3.9613	2.6409	3.9613	3.3181		1.7896	1.7896
H12	2.4635	3.8230	3.0968	1.1005	3.9613	4.1382	4.7293	3.3181	4.1382	2.9564	1.7896		1.7729
H13	2.4635	3.0968	3.8230	1.1005	3.3181	2.9564	4.1382	3.9613	4.7293	4.1382	1.7896	1.7729

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H5	112.847	P1	C2	H6	109.654
P1	C2	H7	109.654	P1	C3	H8	112.848
P1	C3	H9	109.654	P1	C3	H10	109.654
P1	C4	H11	112.848	P1	C4	H12	109.654
P1	C4	H13	109.654	C2	P1	C3	98.921
C2	P1	C4	98.921	C3	P1	C4	98.921
H5	C2	H6	108.605	H5	C2	H7	108.605
H6	C2	H7	107.315	H8	C3	H9	108.605
H8	C3	H10	108.605	H9	C3	H10	107.315
H11	C4	H12	108.605	H11	C4	H13	108.605
H12	C4	H13	107.315

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

using model chemistry: PBEPBEultrafine/6-311G*

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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Number	Element	Mulliken
1	P	0.469
2	C	-0.861
3	C	-0.861
4	C	-0.861
5	H	0.223
6	H	0.241
7	H	0.241
8	H	0.223
9	H	0.241
10	H	0.241
11	H	0.223
12	H	0.241
13	H	0.241

	x	y	z
x	9.552	0.000	0.000
y	0.000	9.552	-0.000
z	0.000	-0.000	8.399

<r²>	124.363
(<r²>)^1/2	11.152

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

using model chemistry: PBEPBEultrafine/6-311G*

States and conformations

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