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	hartrees
Energy at 0K	-461.112993
Energy at 298.15K	-461.122738
HF Energy	-461.112993
Nuclear repulsion energy	177.159238

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3129	2987	43.10
2	A₁	3045	2906	36.44
3	A₁	1508	1439	14.96
4	A₁	1372	1309	4.59
5	A₁	1000	955	49.98
6	A₁	661	631	0.13
7	A₁	298	285	0.67
8	A₂	3143	3000	0.00
9	A₂	1475	1408	0.00
10	A₂	804	767	0.00
11	A₂	181	173	0.00
12	E	3144	3000	16.86
12	E	3144	3000	16.86
13	E	3130	2987	3.77
13	E	3130	2987	3.77
14	E	3046	2907	20.90
14	E	3046	2907	20.90
15	E	1494	1426	16.49
15	E	1494	1426	16.49
16	E	1484	1417	4.33
16	E	1484	1417	4.33
17	E	1342	1281	10.54
17	E	1342	1281	10.53
18	E	978	933	26.93
18	E	978	933	26.93
19	E	856	817	0.54
19	E	856	817	0.54
20	E	718	685	11.95
20	E	718	685	11.95
21	E	254	242	0.17
21	E	254	242	0.17
22	E	212	202	0.05
22	E	212	202	0.05

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.601
C2	0.000	1.627	-0.278
C3	1.409	-0.814	-0.278
C4	-1.409	-0.814	-0.278
H5	0.000	1.521	-1.367
H6	-0.879	2.204	0.015
H7	0.879	2.204	0.015
H8	1.317	-0.761	-1.367
H9	2.348	-0.340	0.015
H10	1.469	-1.863	0.015
H11	-1.317	-0.761	-1.367
H12	-1.469	-1.863	0.015
H13	-2.348	-0.340	0.015

	P1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13
P1		1.8494	1.8494	1.8494	2.4873	2.4441	2.4441	2.4873	2.4441	2.4441	2.4873	2.4441	2.4441
C2	1.8494		2.8182	2.8182	1.0938	1.0917	1.0917	2.9363	3.0776	3.7984	2.9363	3.7984	3.0776
C3	1.8494	2.8182		2.8182	2.9363	3.7984	3.0776	1.0938	1.0917	1.0917	2.9363	3.0776	3.7984
C4	1.8494	2.8182	2.8182		2.9363	3.0776	3.7984	2.9363	3.7984	3.0776	1.0938	1.0917	1.0917
H5	2.4873	1.0938	2.9363	2.9363		1.7745	1.7745	2.6348	3.2999	3.9399	2.6348	3.9399	3.2999
H6	2.4441	1.0917	3.7984	3.0776	1.7745		1.7586	3.9399	4.1099	4.6966	3.2999	4.1099	2.9379
H7	2.4441	1.0917	3.0776	3.7984	1.7745	1.7586		3.2999	2.9379	4.1099	3.9399	4.6966	4.1099
H8	2.4873	2.9363	1.0938	2.9363	2.6348	3.9399	3.2999		1.7745	1.7745	2.6348	3.2999	3.9399
H9	2.4441	3.0776	1.0917	3.7984	3.2999	4.1099	2.9379	1.7745		1.7586	3.9399	4.1099	4.6966
H10	2.4441	3.7984	1.0917	3.0776	3.9399	4.6966	4.1099	1.7745	1.7586		3.2999	2.9379	4.1099
H11	2.4873	2.9363	2.9363	1.0938	2.6348	3.2999	3.9399	2.6348	3.9399	3.2999		1.7745	1.7745
H12	2.4441	3.7984	3.0776	1.0917	3.9399	4.1099	4.6966	3.2999	4.1099	2.9379	1.7745		1.7586
H13	2.4441	3.0776	3.7984	1.0917	3.2999	2.9379	4.1099	3.9399	4.6966	4.1099	1.7745	1.7586

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H5	112.829	P1	C2	H6	109.704
P1	C2	H7	109.704	P1	C3	H8	112.829
P1	C3	H9	109.704	P1	C3	H10	109.704
P1	C4	H11	112.829	P1	C4	H12	109.704
P1	C4	H13	109.704	C2	P1	C3	99.265
C2	P1	C4	99.265	C3	P1	C4	99.265
H5	C2	H6	108.568	H5	C2	H7	108.568
H6	C2	H7	107.307	H8	C3	H9	108.568
H8	C3	H10	108.568	H9	C3	H10	107.307
H11	C4	H12	108.568	H11	C4	H13	108.568
H12	C4	H13	107.307

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

using model chemistry: mPW1PW91/6-311G*

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	0.492
2	C	-0.893
3	C	-0.893
4	C	-0.893
5	H	0.232
6	H	0.249
7	H	0.249
8	H	0.232
9	H	0.249
10	H	0.249
11	H	0.232
12	H	0.249
13	H	0.249

	x	y	z
x	9.111	0.000	0.000
y	0.000	9.112	-0.000
z	0.000	-0.000	7.993

<r²>	122.751
(<r²>)^1/2	11.079

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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