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	hartrees
Energy at 0K	-460.752154
Energy at 298.15K	-460.761685
HF Energy	-460.752154
Nuclear repulsion energy	176.008478

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3056	3024	31.63
2	A₁	2964	2934	24.02
3	A₁	1435	1420	4.99
4	A₁	1281	1268	1.88
5	A₁	940	930	33.30
6	A₁	633	626	0.12
7	A₁	289	286	0.02
8	A₂	3071	3039	0.00
9	A₂	1406	1391	0.00
10	A₂	756	748	0.00
11	A₂	181	179	0.00
12	E	3071	3039	10.99
12	E	3071	3039	10.99
13	E	3057	3025	1.99
13	E	3057	3025	1.99
14	E	2967	2937	14.26
14	E	2967	2937	14.26
15	E	1423	1409	6.81
15	E	1423	1409	6.81
16	E	1411	1396	4.08
16	E	1411	1396	4.08
17	E	1253	1240	0.82
17	E	1253	1240	0.82
18	E	924	915	23.01
18	E	924	915	23.01
19	E	803	795	0.92
19	E	803	795	0.92
20	E	689	682	11.37
20	E	689	682	11.37
21	E	244	242	0.04
21	E	244	242	0.04
22	E	204	202	0.05
22	E	204	202	0.05

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	1.523	-1.379
H6	-0.889	2.214	0.017
H7	0.889	2.214	0.017
H8	1.319	-0.761	-1.379
H9	2.362	-0.337	0.017
H10	1.473	-1.877	0.017
H11	-1.319	-0.761	-1.379
H12	-1.473	-1.877	0.017
H13	-2.362	-0.337	0.017

	P1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13
P1		1.8617	1.8617	1.8617	2.5022	2.4578	2.4578	2.5022	2.4578	2.4578	2.5022	2.4578	2.4578
C2	1.8617		2.8341	2.8341	1.1035	1.1014	1.1014	2.9481	3.0923	3.8212	2.9481	3.8212	3.0923
C3	1.8617	2.8341		2.8341	2.9481	3.8212	3.0923	1.1035	1.1014	1.1014	2.9481	3.0923	3.8212
C4	1.8617	2.8341	2.8341		2.9481	3.0923	3.8212	2.9481	3.8212	3.0923	1.1035	1.1014	1.1014
H5	2.5022	1.1035	2.9481	2.9481		1.7936	1.7936	2.6371	3.3145	3.9591	2.6371	3.9591	3.3145
H6	2.4578	1.1014	3.8212	3.0923	1.7936		1.7779	3.9591	4.1326	4.7240	3.3145	4.1326	2.9461
H7	2.4578	1.1014	3.0923	3.8212	1.7936	1.7779		3.3145	2.9461	4.1326	3.9591	4.7240	4.1326
H8	2.5022	2.9481	1.1035	2.9481	2.6371	3.9591	3.3145		1.7936	1.7936	2.6371	3.3145	3.9591
H9	2.4578	3.0923	1.1014	3.8212	3.3145	4.1326	2.9461	1.7936		1.7779	3.9591	4.1326	4.7240
H10	2.4578	3.8212	1.1014	3.0923	3.9591	4.7240	4.1326	1.7936	1.7779		3.3145	2.9461	4.1326
H11	2.5022	2.9481	2.9481	1.1035	2.6371	3.3145	3.9591	2.6371	3.9591	3.3145		1.7936	1.7936
H12	2.4578	3.8212	3.0923	1.1014	3.9591	4.1326	4.7240	3.3145	4.1326	2.9461	1.7936		1.7779
H13	2.4578	3.0923	3.8212	1.1014	3.3145	2.9461	4.1326	3.9591	4.7240	4.1326	1.7936	1.7779

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H5	112.573	P1	C2	H6	109.391
P1	C2	H7	109.391	P1	C3	H8	112.573
P1	C3	H9	109.391	P1	C3	H10	109.391
P1	C4	H11	112.573	P1	C4	H12	109.391
P1	C4	H13	109.391	C2	P1	C3	99.131
C2	P1	C4	99.131	C3	P1	C4	99.131
H5	C2	H6	108.866	H5	C2	H7	108.866
H6	C2	H7	107.630	H8	C3	H9	108.866
H8	C3	H10	108.866	H9	C3	H10	107.630
H11	C4	H12	108.866	H11	C4	H13	108.866
H12	C4	H13	107.630

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	0.022
2	C	-0.416
3	C	-0.416
4	C	-0.416
5	H	0.127
6	H	0.141
7	H	0.141
8	H	0.127
9	H	0.141
10	H	0.141
11	H	0.127
12	H	0.141
13	H	0.141

	x	y	z
x	9.184	0.000	0.000
y	0.000	9.184	0.001
z	0.000	0.001	7.708

<r²>	123.365
(<r²>)^1/2	11.107

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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