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	hartrees
Energy at 0K	-460.840056
Energy at 298.15K	-460.849798
HF Energy	-460.840056
Nuclear repulsion energy	177.215865

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3127	2997	41.46
2	A₁	3040	2914	36.63
3	A₁	1501	1439	15.58
4	A₁	1366	1309	5.08
5	A₁	997	956	48.98
6	A₁	664	637	0.10
7	A₁	298	286	0.70
8	A₂	3141	3011	0.00
9	A₂	1468	1407	0.00
10	A₂	800	767	0.00
11	A₂	182	174	0.00
12	E	3142	3012	15.51
12	E	3142	3012	15.52
13	E	3127	2997	3.48
13	E	3127	2997	3.48
14	E	3042	2916	19.54
14	E	3042	2916	19.54
15	E	1487	1426	16.75
15	E	1487	1426	16.75
16	E	1478	1417	4.54
16	E	1478	1417	4.54
17	E	1336	1281	11.61
17	E	1336	1281	11.61
18	E	974	934	26.72
18	E	974	934	26.72
19	E	854	818	0.56
19	E	854	818	0.56
20	E	721	691	11.83
20	E	721	691	11.83
21	E	254	243	0.18
21	E	254	243	0.18
22	E	212	203	0.04
22	E	212	203	0.04

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.602
C2	0.000	1.625	-0.278
C3	1.407	-0.813	-0.278
C4	-1.407	-0.813	-0.278
H5	0.000	1.516	-1.368
H6	-0.880	2.203	0.014
H7	0.880	2.203	0.014
H8	1.313	-0.758	-1.368
H9	2.348	-0.339	0.014
H10	1.468	-1.864	0.014
H11	-1.313	-0.758	-1.368
H12	-1.468	-1.864	0.014
H13	-2.348	-0.339	0.014

	P1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13
P1		1.8484	1.8484	1.8484	2.4863	2.4445	2.4445	2.4863	2.4445	2.4445	2.4863	2.4445	2.4445
C2	1.8484		2.8147	2.8147	1.0953	1.0930	1.0930	2.9310	3.0754	3.7965	2.9310	3.7965	3.0754
C3	1.8484	2.8147		2.8147	2.9310	3.7965	3.0754	1.0953	1.0930	1.0930	2.9310	3.0754	3.7965
C4	1.8484	2.8147	2.8147		2.9310	3.0754	3.7965	2.9310	3.7965	3.0754	1.0953	1.0930	1.0930
H5	2.4863	1.0953	2.9310	2.9310		1.7768	1.7768	2.6259	3.2964	3.9357	2.6259	3.9357	3.2964
H6	2.4445	1.0930	3.7965	3.0754	1.7768		1.7607	3.9357	4.1095	4.6965	3.2964	4.1095	2.9357
H7	2.4445	1.0930	3.0754	3.7965	1.7768	1.7607		3.2964	2.9357	4.1095	3.9357	4.6965	4.1095
H8	2.4863	2.9310	1.0953	2.9310	2.6259	3.9357	3.2964		1.7768	1.7768	2.6259	3.2964	3.9357
H9	2.4445	3.0754	1.0930	3.7965	3.2964	4.1095	2.9357	1.7768		1.7607	3.9357	4.1095	4.6965
H10	2.4445	3.7965	1.0930	3.0754	3.9357	4.6965	4.1095	1.7768	1.7607		3.2964	2.9357	4.1095
H11	2.4863	2.9310	2.9310	1.0953	2.6259	3.2964	3.9357	2.6259	3.9357	3.2964		1.7768	1.7768
H12	2.4445	3.7965	3.0754	1.0930	3.9357	4.1095	4.6965	3.2964	4.1095	2.9357	1.7768		1.7607
H13	2.4445	3.0754	3.7965	1.0930	3.2964	2.9357	4.1095	3.9357	4.6965	4.1095	1.7768	1.7607

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H5	112.747	P1	C2	H6	109.735
P1	C2	H7	109.735	P1	C3	H8	112.747
P1	C3	H9	109.735	P1	C3	H10	109.735
P1	C4	H11	112.747	P1	C4	H12	109.735
P1	C4	H13	109.735	C2	P1	C3	99.173
C2	P1	C4	99.173	C3	P1	C4	99.173
H5	C2	H6	108.579	H5	C2	H7	108.579
H6	C2	H7	107.306	H8	C3	H9	108.580
H8	C3	H10	108.580	H9	C3	H10	107.306
H11	C4	H12	108.580	H11	C4	H13	108.580
H12	C4	H13	107.306

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

using model chemistry: PBE1PBE/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	0.490
2	C	-0.898
3	C	-0.898
4	C	-0.898
5	H	0.233
6	H	0.251
7	H	0.251
8	H	0.233
9	H	0.251
10	H	0.251
11	H	0.233
12	H	0.251
13	H	0.251

	x	y	z
x	9.151	0.000	0.000
y	0.000	9.151	0.001
z	0.000	0.001	8.059

<r²>	122.681
(<r²>)^1/2	11.076

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

using model chemistry: PBE1PBE/6-311G*

States and conformations

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