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	hartrees
Energy at 0K	-461.126487
Energy at 298.15K	-461.136057
HF Energy	-461.126487
Nuclear repulsion energy	175.490386

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3101	3010	41.90
2	A₁	3017	2927	35.17
3	A₁	1451	1408	9.10
4	A₁	1306	1267	4.15
5	A₁	953	925	21.29
6	A₁	631	612	0.37
7	A₁	288	279	0.59
8	A₂	3117	3025	0.00
9	A₂	1425	1383	0.00
10	A₂	776	753	0.00
11	A₂	167	162	0.00
12	E	3117	3025	16.24
12	E	3117	3025	16.24
13	E	3101	3009	3.41
13	E	3101	3009	3.41
14	E	3017	2928	20.12
14	E	3017	2928	20.12
15	E	1440	1397	8.73
15	E	1440	1397	8.73
16	E	1431	1388	3.47
16	E	1431	1388	3.47
17	E	1281	1243	2.19
17	E	1281	1243	2.19
18	E	941	913	18.04
18	E	941	913	18.04
19	E	823	799	0.19
19	E	823	799	0.19
20	E	688	668	12.09
20	E	688	668	12.09
21	E	245	238	0.15
21	E	245	238	0.15
22	E	202	196	0.01
22	E	202	196	0.01

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.606
C2	0.000	1.645	-0.281
C3	1.425	-0.823	-0.281
C4	-1.425	-0.823	-0.281
H5	0.000	1.532	-1.376
H6	-0.887	2.222	0.015
H7	0.887	2.222	0.015
H8	1.327	-0.766	-1.376
H9	2.368	-0.343	0.015
H10	1.481	-1.879	0.015
H11	-1.327	-0.766	-1.376
H12	-1.481	-1.879	0.015
H13	-2.368	-0.343	0.015

	P1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13
P1		1.8696	1.8696	1.8696	2.5054	2.4645	2.4645	2.5054	2.4645	2.4645	2.5054	2.4645	2.4645
C2	1.8696		2.8500	2.8500	1.1007	1.0986	1.0986	2.9621	3.1061	3.8345	2.9621	3.8345	3.1061
C3	1.8696	2.8500		2.8500	2.9621	3.8345	3.1061	1.1007	1.0986	1.0986	2.9621	3.1061	3.8345
C4	1.8696	2.8500	2.8500		2.9621	3.1061	3.8345	2.9621	3.8345	3.1061	1.1007	1.0986	1.0986
H5	2.5054	1.1007	2.9621	2.9621		1.7884	1.7884	2.6534	3.3252	3.9704	2.6534	3.9704	3.3252
H6	2.4645	1.0986	3.8345	3.1061	1.7884		1.7740	3.9704	4.1440	4.7356	3.3252	4.1440	2.9617
H7	2.4645	1.0986	3.1061	3.8345	1.7884	1.7740		3.3252	2.9617	4.1440	3.9704	4.7356	4.1440
H8	2.5054	2.9621	1.1007	2.9621	2.6534	3.9704	3.3252		1.7884	1.7884	2.6534	3.3252	3.9704
H9	2.4645	3.1061	1.0986	3.8345	3.3252	4.1440	2.9617	1.7884		1.7740	3.9704	4.1440	4.7356
H10	2.4645	3.8345	1.0986	3.1061	3.9704	4.7356	4.1440	1.7884	1.7740		3.3252	2.9617	4.1440
H11	2.5054	2.9621	2.9621	1.1007	2.6534	3.3252	3.9704	2.6534	3.9704	3.3252		1.7884	1.7884
H12	2.4645	3.8345	3.1061	1.0986	3.9704	4.1440	4.7356	3.3252	4.1440	2.9617	1.7884		1.7740
H13	2.4645	3.1061	3.8345	1.0986	3.3252	2.9617	4.1440	3.9704	4.7356	4.1440	1.7884	1.7740

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H5	112.423	P1	C2	H6	109.500
P1	C2	H7	109.500	P1	C3	H8	112.423
P1	C3	H9	109.500	P1	C3	H10	109.500
P1	C4	H11	112.423	P1	C4	H12	109.500
P1	C4	H13	109.500	C2	P1	C3	99.318
C2	P1	C4	99.318	C3	P1	C4	99.318
H5	C2	H6	108.810	H5	C2	H7	108.810
H6	C2	H7	107.678	H8	C3	H9	108.810
H8	C3	H10	108.810	H9	C3	H10	107.678
H11	C4	H12	108.810	H11	C4	H13	108.810
H12	C4	H13	107.678

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

using model chemistry: B3LYPultrafine/aug-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	0.312
2	C	0.932
3	C	0.932
4	C	0.932
5	H	-0.322
6	H	-0.357
7	H	-0.357
8	H	-0.322
9	H	-0.357
10	H	-0.357
11	H	-0.322
12	H	-0.357
13	H	-0.357

	x	y	z
x	10.841	0.000	0.000
y	0.000	10.840	-0.000
z	0.000	-0.000	9.621

<r²>	125.058
(<r²>)^1/2	11.183

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

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