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	hartrees
Energy at 0K	-461.027603
Energy at 298.15K	-461.037285
HF Energy	-461.027603
Nuclear repulsion energy	176.942549

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3126	3005	33.19
2	A₁	3034	2917	21.83
3	A₁	1478	1420	6.05
4	A₁	1328	1277	2.36
5	A₁	970	933	35.44
6	A₁	653	628	0.18
7	A₁	296	284	0.05
8	A₂	3139	3018	0.00
9	A₂	1451	1395	0.00
10	A₂	780	750	0.00
11	A₂	186	178	0.00
12	E	3139	3018	11.57
12	E	3139	3018	11.57
13	E	3127	3006	1.98
13	E	3127	3006	1.98
14	E	3037	2920	15.02
14	E	3037	2920	15.03
15	E	1468	1411	7.53
15	E	1468	1411	7.53
16	E	1454	1398	4.20
16	E	1454	1398	4.20
17	E	1301	1251	1.82
17	E	1301	1251	1.82
18	E	954	917	24.44
18	E	954	917	24.44
19	E	830	798	0.79
19	E	830	798	0.79
20	E	711	684	11.73
20	E	711	684	11.74
21	E	251	242	0.04
21	E	251	242	0.04
22	E	211	203	0.04
22	E	211	203	0.04

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.597
C2	0.000	1.632	-0.277
C3	1.413	-0.816	-0.277
C4	-1.413	-0.816	-0.277
H5	0.000	1.527	-1.368
H6	-0.883	2.204	0.023
H7	0.883	2.204	0.023
H8	1.322	-0.763	-1.368
H9	2.350	-0.338	0.023
H10	1.467	-1.867	0.023
H11	-1.322	-0.763	-1.368
H12	-1.467	-1.867	0.023
H13	-2.350	-0.338	0.023

	P1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13
P1		1.8509	1.8509	1.8509	2.4879	2.4429	2.4429	2.4879	2.4429	2.4429	2.4879	2.4429	2.4429
C2	1.8509		2.8262	2.8262	1.0958	1.0940	1.0940	2.9451	3.0808	3.8055	2.9451	3.8055	3.0808
C3	1.8509	2.8262		2.8262	2.9451	3.8055	3.0808	1.0958	1.0940	1.0940	2.9451	3.0808	3.8055
C4	1.8509	2.8262	2.8262		2.9451	3.0808	3.8055	2.9451	3.8055	3.0808	1.0958	1.0940	1.0940
H5	2.4879	1.0958	2.9451	2.9451		1.7808	1.7808	2.6442	3.3063	3.9498	2.6442	3.9498	3.3063
H6	2.4429	1.0940	3.8055	3.0808	1.7808		1.7658	3.9498	4.1126	4.7006	3.3063	4.1126	2.9349
H7	2.4429	1.0940	3.0808	3.8055	1.7808	1.7658		3.3063	2.9349	4.1126	3.9498	4.7006	4.1126
H8	2.4879	2.9451	1.0958	2.9451	2.6442	3.9498	3.3063		1.7808	1.7808	2.6442	3.3063	3.9498
H9	2.4429	3.0808	1.0940	3.8055	3.3063	4.1126	2.9349	1.7808		1.7657	3.9498	4.1126	4.7006
H10	2.4429	3.8055	1.0940	3.0808	3.9498	4.7006	4.1126	1.7808	1.7657		3.3063	2.9349	4.1126
H11	2.4879	2.9451	2.9451	1.0958	2.6442	3.3063	3.9498	2.6442	3.9498	3.3063		1.7808	1.7808
H12	2.4429	3.8055	3.0808	1.0940	3.9498	4.1126	4.7006	3.3063	4.1126	2.9349	1.7808		1.7657
H13	2.4429	3.0808	3.8055	1.0940	3.3063	2.9349	4.1126	3.9498	4.7006	4.1126	1.7808	1.7657

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H5	112.666	P1	C2	H6	109.394
P1	C2	H7	109.394	P1	C3	H8	112.666
P1	C3	H9	109.394	P1	C3	H10	109.394
P1	C4	H11	112.666	P1	C4	H12	109.394
P1	C4	H13	109.394	C2	P1	C3	99.539
C2	P1	C4	99.539	C3	P1	C4	99.539
H5	C2	H6	108.826	H5	C2	H7	108.826
H6	C2	H7	107.605	H8	C3	H9	108.826
H8	C3	H10	108.826	H9	C3	H10	107.605
H11	C4	H12	108.826	H11	C4	H13	108.826
H12	C4	H13	107.605

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

using model chemistry: B3PW91/6-31G(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	0.070
2	C	-0.470
3	C	-0.470
4	C	-0.470
5	H	0.140
6	H	0.153
7	H	0.153
8	H	0.140
9	H	0.153
10	H	0.153
11	H	0.140
12	H	0.153
13	H	0.153

	x	y	z
x	8.951	0.000	0.000
y	0.000	8.951	0.001
z	0.000	0.001	7.528

<r²>	122.404
(<r²>)^1/2	11.064

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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