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	hartrees
Energy at 0K	-460.752218
Energy at 298.15K	-460.761686
HF Energy	-460.752218
Nuclear repulsion energy	175.051240

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3051	3034	32.58
2	A₁	2954	2936	27.71
3	A₁	1404	1396	8.03
4	A₁	1257	1249	3.01
5	A₁	926	920	24.67
6	A₁	627	623	0.03
7	A₁	281	279	0.11
8	A₂	3069	3051	0.00
9	A₂	1377	1369	0.00
10	A₂	749	745	0.00
11	A₂	180	179	0.00
12	E	3068	3051	10.65
12	E	3068	3051	10.65
13	E	3052	3035	2.11
13	E	3052	3035	2.11
14	E	2956	2939	18.87
14	E	2956	2939	18.87
15	E	1393	1385	8.10
15	E	1393	1385	8.10
16	E	1383	1375	4.99
16	E	1383	1375	4.99
17	E	1230	1223	0.92
17	E	1230	1223	0.92
18	E	910	905	21.22
18	E	910	905	21.22
19	E	796	792	1.10
19	E	796	792	1.10
20	E	681	677	13.08
20	E	681	677	13.08
21	E	240	239	0.10
21	E	240	239	0.10
22	E	200	199	0.04
22	E	200	199	0.04

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.613
C2	0.000	1.643	-0.284
C3	1.423	-0.821	-0.284
C4	-1.423	-0.821	-0.284
H5	0.000	1.525	-1.390
H6	-0.895	2.225	0.015
H7	0.895	2.225	0.015
H8	1.321	-0.763	-1.390
H9	2.374	-0.337	0.015
H10	1.479	-1.888	0.015
H11	-1.321	-0.763	-1.390
H12	-1.479	-1.888	0.015
H13	-2.374	-0.337	0.015

	P1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13
P1		1.8721	1.8721	1.8721	2.5175	2.4717	2.4717	2.5175	2.4717	2.4717	2.5175	2.4717	2.4717
C2	1.8721		2.8454	2.8454	1.1113	1.1089	1.1089	2.9583	3.1061	3.8395	2.9583	3.8395	3.1061
C3	1.8721	2.8454		2.8454	2.9583	3.8395	3.1061	1.1113	1.1089	1.1089	2.9583	3.1061	3.8395
C4	1.8721	2.8454	2.8454		2.9583	3.1061	3.8395	2.9583	3.8395	3.1061	1.1113	1.1089	1.1089
H5	2.5175	1.1113	2.9583	2.9583		1.8064	1.8064	2.6417	3.3285	3.9759	2.6417	3.9759	3.3285
H6	2.4717	1.1089	3.8395	3.1061	1.8064		1.7901	3.9759	4.1538	4.7487	3.3285	4.1538	2.9586
H7	2.4717	1.1089	3.1061	3.8395	1.8064	1.7901		3.3285	2.9586	4.1538	3.9759	4.7487	4.1538
H8	2.5175	2.9583	1.1113	2.9583	2.6417	3.9759	3.3285		1.8064	1.8064	2.6417	3.3285	3.9759
H9	2.4717	3.1061	1.1089	3.8395	3.3285	4.1538	2.9586	1.8064		1.7901	3.9759	4.1538	4.7487
H10	2.4717	3.8395	1.1089	3.1061	3.9759	4.7487	4.1538	1.8064	1.7901		3.3285	2.9586	4.1538
H11	2.5175	2.9583	2.9583	1.1113	2.6417	3.3285	3.9759	2.6417	3.9759	3.3285		1.8064	1.8064
H12	2.4717	3.8395	3.1061	1.1089	3.9759	4.1538	4.7487	3.3285	4.1538	2.9586	1.8064		1.7901
H13	2.4717	3.1061	3.8395	1.1089	3.3285	2.9586	4.1538	3.9759	4.7487	4.1538	1.8064	1.7901

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H5	112.583	P1	C2	H6	109.341
P1	C2	H7	109.341	P1	C3	H8	112.583
P1	C3	H9	109.341	P1	C3	H10	109.341
P1	C4	H11	112.583	P1	C4	H12	109.341
P1	C4	H13	109.341	C2	P1	C3	98.918
C2	P1	C4	98.918	C3	P1	C4	98.918
H5	C2	H6	108.906	H5	C2	H7	108.906
H6	C2	H7	107.641	H8	C3	H9	108.906
H8	C3	H10	108.906	H9	C3	H10	107.641
H11	C4	H12	108.906	H11	C4	H13	108.906
H12	C4	H13	107.641

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

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	0.080
2	C	-0.181
3	C	-0.181
4	C	-0.181
5	H	0.044
6	H	0.055
7	H	0.055
8	H	0.044
9	H	0.055
10	H	0.055
11	H	0.044
12	H	0.055
13	H	0.055

<r²>	124.717
(<r²>)^1/2	11.168

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

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