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	hartrees
Energy at 0K	-461.067009
Energy at 298.15K	-461.076716
HF Energy	-461.067009
Nuclear repulsion energy	176.691609

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3154	2991	37.03
2	A₁	3065	2907	25.33
3	A₁	1519	1441	10.26
4	A₁	1379	1308	3.10
5	A₁	1003	951	48.10
6	A₁	661	627	0.11
7	A₁	296	281	0.13
8	A₂	3168	3004	0.00
9	A₂	1491	1414	0.00
10	A₂	807	765	0.00
11	A₂	181	172	0.00
12	E	3168	3005	13.80
12	E	3168	3005	13.80
13	E	3155	2992	2.85
13	E	3155	2992	2.85
14	E	3067	2909	15.97
14	E	3067	2909	15.97
15	E	1508	1430	12.63
15	E	1508	1430	12.64
16	E	1497	1420	5.34
16	E	1497	1420	5.34
17	E	1352	1282	6.08
17	E	1352	1282	6.07
18	E	983	932	26.65
18	E	983	932	26.66
19	E	857	813	0.62
19	E	857	813	0.62
20	E	721	684	10.81
20	E	721	684	10.81
21	E	252	239	0.08
21	E	252	239	0.08
22	E	208	198	0.05
22	E	208	198	0.05

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.601
C2	0.000	1.633	-0.278
C3	1.414	-0.816	-0.278
C4	-1.414	-0.816	-0.278
H5	0.000	1.526	-1.369
H6	-0.882	2.208	0.017
H7	0.882	2.208	0.017
H8	1.322	-0.763	-1.369
H9	2.354	-0.340	0.017
H10	1.472	-1.868	0.017
H11	-1.322	-0.763	-1.369
H12	-1.472	-1.868	0.017
H13	-2.354	-0.340	0.017

	P1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13
P1		1.8547	1.8547	1.8547	2.4922	2.4489	2.4489	2.4922	2.4489	2.4489	2.4922	2.4489	2.4489
C2	1.8547		2.8283	2.8283	1.0958	1.0939	1.0939	2.9458	3.0855	3.8092	2.9458	3.8092	3.0855
C3	1.8547	2.8283		2.8283	2.9458	3.8092	3.0855	1.0958	1.0939	1.0939	2.9458	3.0855	3.8092
C4	1.8547	2.8283	2.8283		2.9458	3.0855	3.8092	2.9458	3.8092	3.0855	1.0958	1.0939	1.0939
H5	2.4922	1.0958	2.9458	2.9458		1.7787	1.7787	2.6437	3.3082	3.9507	2.6437	3.9507	3.3082
H6	2.4489	1.0939	3.8092	3.0855	1.7787		1.7643	3.9507	4.1190	4.7073	3.3082	4.1190	2.9430
H7	2.4489	1.0939	3.0855	3.8092	1.7787	1.7643		3.3082	2.9430	4.1190	3.9507	4.7073	4.1190
H8	2.4922	2.9458	1.0958	2.9458	2.6437	3.9507	3.3082		1.7787	1.7787	2.6437	3.3082	3.9507
H9	2.4489	3.0855	1.0939	3.8092	3.3082	4.1190	2.9430	1.7787		1.7643	3.9507	4.1190	4.7073
H10	2.4489	3.8092	1.0939	3.0855	3.9507	4.7073	4.1190	1.7787	1.7643		3.3082	2.9430	4.1190
H11	2.4922	2.9458	2.9458	1.0958	2.6437	3.3082	3.9507	2.6437	3.9507	3.3082		1.7787	1.7787
H12	2.4489	3.8092	3.0855	1.0939	3.9507	4.1190	4.7073	3.3082	4.1190	2.9430	1.7787		1.7643
H13	2.4489	3.0855	3.8092	1.0939	3.3082	2.9430	4.1190	3.9507	4.7073	4.1190	1.7787	1.7643

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H5	112.727	P1	C2	H6	109.589
P1	C2	H7	109.589	P1	C3	H8	112.727
P1	C3	H9	109.589	P1	C3	H10	109.590
P1	C4	H11	112.727	P1	C4	H12	109.590
P1	C4	H13	109.589	C2	P1	C3	99.363
C2	P1	C4	99.363	C3	P1	C4	99.363
H5	C2	H6	108.645	H5	C2	H7	108.645
H6	C2	H7	107.501	H8	C3	H9	108.645
H8	C3	H10	108.645	H9	C3	H10	107.501
H11	C4	H12	108.645	H11	C4	H13	108.645
H12	C4	H13	107.501

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

using model chemistry: mPW1PW91/6-31G*

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	0.418
2	C	-0.709
3	C	-0.709
4	C	-0.709
5	H	0.182
6	H	0.194
7	H	0.194
8	H	0.182
9	H	0.194
10	H	0.194
11	H	0.182
12	H	0.194
13	H	0.194

<r²>	122.800
(<r²>)^1/2	11.082

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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