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	hartrees
Energy at 0K	-460.815650
Energy at 298.15K	-460.825173
HF Energy	-460.815650
Nuclear repulsion energy	176.129589

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3036	3015	36.97
2	A₁	2952	2932	33.83
3	A₁	1430	1420	9.31
4	A₁	1278	1269	5.08
5	A₁	935	929	21.52
6	A₁	629	625	0.14
7	A₁	280	278	0.22
8	A₂	3053	3032	0.00
9	A₂	1404	1394	0.00
10	A₂	761	755	0.00
11	A₂	185	183	0.00
12	E	3053	3032	12.72
12	E	3053	3032	12.72
13	E	3037	3016	2.42
13	E	3037	3016	2.42
14	E	2954	2934	16.98
14	E	2954	2934	16.98
15	E	1419	1410	8.46
15	E	1419	1410	8.46
16	E	1410	1400	4.69
16	E	1410	1400	4.69
17	E	1254	1245	2.88
17	E	1254	1245	2.88
18	E	924	917	19.91
18	E	924	917	19.91
19	E	807	802	0.62
19	E	807	802	0.62
20	E	684	679	12.99
20	E	684	679	13.00
21	E	240	238	0.11
21	E	240	238	0.11
22	E	200	199	0.02
22	E	200	199	0.02

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.607
C2	0.000	1.636	-0.281
C3	1.417	-0.818	-0.281
C4	-1.417	-0.818	-0.281
H5	0.000	1.518	-1.376
H6	-0.887	2.212	0.015
H7	0.887	2.212	0.015
H8	1.315	-0.759	-1.376
H9	2.359	-0.338	0.015
H10	1.472	-1.874	0.015
H11	-1.315	-0.759	-1.376
H12	-1.472	-1.874	0.015
H13	-2.359	-0.338	0.015

	P1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13
P1		1.8619	1.8619	1.8619	2.4974	2.4559	2.4559	2.4974	2.4559	2.4559	2.4974	2.4559	2.4559
C2	1.8619		2.8343	2.8343	1.1009	1.0984	1.0984	2.9437	3.0908	3.8185	2.9437	3.8185	3.0908
C3	1.8619	2.8343		2.8343	2.9437	3.8185	3.0908	1.1009	1.0984	1.0984	2.9437	3.0908	3.8185
C4	1.8619	2.8343	2.8343		2.9437	3.0908	3.8185	2.9437	3.8185	3.0908	1.1009	1.0984	1.0984
H5	2.4974	1.1009	2.9437	2.9437		1.7899	1.7899	2.6298	3.3088	3.9514	2.6298	3.9514	3.3088
H6	2.4559	1.0984	3.8185	3.0908	1.7899		1.7741	3.9514	4.1284	4.7189	3.3088	4.1284	2.9448
H7	2.4559	1.0984	3.0908	3.8185	1.7899	1.7741		3.3088	2.9448	4.1284	3.9514	4.7189	4.1284
H8	2.4974	2.9437	1.1009	2.9437	2.6298	3.9514	3.3088		1.7899	1.7899	2.6298	3.3088	3.9514
H9	2.4559	3.0908	1.0984	3.8185	3.3088	4.1284	2.9448	1.7899		1.7741	3.9514	4.1284	4.7189
H10	2.4559	3.8185	1.0984	3.0908	3.9514	4.7189	4.1284	1.7899	1.7741		3.3088	2.9448	4.1284
H11	2.4974	2.9437	2.9437	1.1009	2.6298	3.3088	3.9514	2.6298	3.9514	3.3088		1.7899	1.7899
H12	2.4559	3.8185	3.0908	1.0984	3.9514	4.1284	4.7189	3.3088	4.1284	2.9448	1.7899		1.7741
H13	2.4559	3.0908	3.8185	1.0984	3.3088	2.9448	4.1284	3.9514	4.7189	4.1284	1.7899	1.7741

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H5	112.339	P1	C2	H6	109.389
P1	C2	H7	109.389	P1	C3	H8	112.339
P1	C3	H9	109.389	P1	C3	H10	109.389
P1	C4	H11	112.339	P1	C4	H12	109.389
P1	C4	H13	109.389	C2	P1	C3	99.126
C2	P1	C4	99.126	C3	P1	C4	99.126
H5	C2	H6	108.948	H5	C2	H7	108.948
H6	C2	H7	107.716	H8	C3	H9	108.948
H8	C3	H10	108.948	H9	C3	H10	107.716
H11	C4	H12	108.948	H11	C4	H13	108.948
H12	C4	H13	107.716

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

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	0.141
2	C	-0.333
3	C	-0.333
4	C	-0.333
5	H	0.085
6	H	0.101
7	H	0.101
8	H	0.085
9	H	0.101
10	H	0.101
11	H	0.085
12	H	0.101
13	H	0.101

	x	y	z
x	10.338	0.000	0.000
y	0.000	10.338	-0.000
z	0.000	-0.000	8.778

<r²>	123.829
(<r²>)^1/2	11.128

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

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