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	hartrees
Energy at 0K	-460.817497
Energy at 298.15K	-460.827040
HF Energy	-460.817497
Nuclear repulsion energy	176.513461

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3039	3002	36.93
2	A₁	2954	2918	32.08
3	A₁	1430	1412	9.68
4	A₁	1281	1265	5.17
5	A₁	936	925	22.82
6	A₁	632	625	0.16
7	A₁	290	287	0.20
8	A₂	3055	3018	0.00
9	A₂	1402	1385	0.00
10	A₂	757	748	0.00
11	A₂	183	180	0.00
12	E	3055	3018	11.95
12	E	3055	3018	11.96
13	E	3040	3003	1.85
13	E	3040	3003	1.85
14	E	2957	2921	17.01
14	E	2957	2921	17.01
15	E	1419	1402	8.95
15	E	1419	1402	8.95
16	E	1408	1391	4.56
16	E	1408	1391	4.56
17	E	1255	1240	3.92
17	E	1255	1240	3.91
18	E	923	912	20.62
18	E	923	912	20.63
19	E	804	794	0.49
19	E	804	794	0.49
20	E	688	680	13.35
20	E	688	680	13.35
21	E	245	242	0.12
21	E	245	242	0.12
22	E	204	202	0.02
22	E	204	202	0.02

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.602
C2	0.000	1.631	-0.279
C3	1.413	-0.816	-0.279
C4	-1.413	-0.816	-0.279
H5	0.000	1.522	-1.374
H6	-0.887	2.205	0.020
H7	0.887	2.205	0.020
H8	1.318	-0.761	-1.374
H9	2.353	-0.335	0.020
H10	1.467	-1.871	0.020
H11	-1.318	-0.761	-1.374
H12	-1.467	-1.871	0.020
H13	-2.353	-0.335	0.020

	P1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13
P1		1.8540	1.8540	1.8540	2.4940	2.4472	2.4472	2.4940	2.4472	2.4472	2.4940	2.4472	2.4472
C2	1.8540		2.8257	2.8257	1.1007	1.0980	1.0980	2.9425	3.0812	3.8086	2.9425	3.8086	3.0812
C3	1.8540	2.8257		2.8257	2.9425	3.8086	3.0812	1.1007	1.0980	1.0980	2.9425	3.0812	3.8086
C4	1.8540	2.8257	2.8257		2.9425	3.0812	3.8086	2.9425	3.8086	3.0812	1.1007	1.0980	1.0980
H5	2.4940	1.1007	2.9425	2.9425		1.7886	1.7886	2.6353	3.3058	3.9501	2.6353	3.9501	3.3058
H6	2.4472	1.0980	3.8086	3.0812	1.7886		1.7738	3.9501	4.1172	4.7068	3.3058	4.1172	2.9331
H7	2.4472	1.0980	3.0812	3.8086	1.7886	1.7738		3.3058	2.9331	4.1172	3.9501	4.7068	4.1172
H8	2.4940	2.9425	1.1007	2.9425	2.6353	3.9501	3.3058		1.7886	1.7886	2.6353	3.3058	3.9501
H9	2.4472	3.0812	1.0980	3.8086	3.3058	4.1172	2.9331	1.7886		1.7738	3.9501	4.1172	4.7068
H10	2.4472	3.8086	1.0980	3.0812	3.9501	4.7068	4.1172	1.7886	1.7738		3.3058	2.9331	4.1172
H11	2.4940	2.9425	2.9425	1.1007	2.6353	3.3058	3.9501	2.6353	3.9501	3.3058		1.7886	1.7886
H12	2.4472	3.8086	3.0812	1.0980	3.9501	4.1172	4.7068	3.3058	4.1172	2.9331	1.7886		1.7738
H13	2.4472	3.0812	3.8086	1.0980	3.3058	2.9331	4.1172	3.9501	4.7068	4.1172	1.7886	1.7738

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H5	112.637	P1	C2	H6	109.298
P1	C2	H7	109.298	P1	C3	H8	112.637
P1	C3	H9	109.298	P1	C3	H10	109.298
P1	C4	H11	112.637	P1	C4	H12	109.298
P1	C4	H13	109.298	C2	P1	C3	99.288
C2	P1	C4	99.288	C3	P1	C4	99.288
H5	C2	H6	108.872	H5	C2	H7	108.872
H6	C2	H7	107.743	H8	C3	H9	108.872
H8	C3	H10	108.872	H9	C3	H10	107.743
H11	C4	H12	108.872	H11	C4	H13	108.872
H12	C4	H13	107.743

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

using model chemistry: PBEPBE/Def2TZVPP

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	0.087
2	C	-0.322
3	C	-0.322
4	C	-0.322
5	H	0.083
6	H	0.105
7	H	0.105
8	H	0.083
9	H	0.105
10	H	0.105
11	H	0.083
12	H	0.105
13	H	0.105

	x	y	z
x	10.455	0.000	0.000
y	0.000	10.455	0.001
z	0.000	0.001	8.947

<r²>	123.455
(<r²>)^1/2	11.111

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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