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	hartrees
Energy at 0K	-461.030567
Energy at 298.15K	-461.040247
HF Energy	-461.030567
Nuclear repulsion energy	177.177056

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3155	2995	37.16
2	A₁	3065	2910	27.11
3	A₁	1515	1438	10.17
4	A₁	1372	1303	3.53
5	A₁	994	943	44.13
6	A₁	666	632	0.10
7	A₁	286	272	0.21
8	A₂	3170	3009	0.00
9	A₂	1486	1411	0.00
10	A₂	800	759	0.00
11	A₂	184	174	0.00
12	E	3170	3010	13.96
12	E	3170	3010	13.96
13	E	3157	2997	3.13
13	E	3157	2997	3.13
14	E	3069	2913	15.21
14	E	3069	2913	15.21
15	E	1503	1427	11.75
15	E	1503	1427	11.76
16	E	1493	1418	5.26
16	E	1493	1418	5.26
17	E	1345	1277	5.47
17	E	1345	1277	5.48
18	E	976	926	25.89
18	E	976	926	25.90
19	E	851	808	0.66
19	E	851	808	0.66
20	E	724	688	10.92
20	E	724	688	10.92
21	E	247	235	0.10
21	E	247	235	0.10
22	E	209	198	0.04
22	E	209	198	0.04

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.605
C2	0.000	1.625	-0.280
C3	1.407	-0.813	-0.280
C4	-1.407	-0.813	-0.280
H5	0.000	1.511	-1.368
H6	-0.881	2.202	0.011
H7	0.881	2.202	0.011
H8	1.309	-0.756	-1.368
H9	2.348	-0.338	0.011
H10	1.466	-1.864	0.011
H11	-1.309	-0.756	-1.368
H12	-1.466	-1.864	0.011
H13	-2.348	-0.338	0.011

	P1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13
P1		1.8500	1.8500	1.8500	2.4852	2.4448	2.4448	2.4852	2.4448	2.4448	2.4852	2.4448	2.4448
C2	1.8500		2.8147	2.8147	1.0947	1.0927	1.0927	2.9268	3.0739	3.7960	2.9268	3.7960	3.0739
C3	1.8500	2.8147		2.8147	2.9268	3.7960	3.0739	1.0947	1.0927	1.0927	2.9268	3.0739	3.7960
C4	1.8500	2.8147	2.8147		2.9268	3.0739	3.7960	2.9268	3.7960	3.0739	1.0947	1.0927	1.0927
H5	2.4852	1.0947	2.9268	2.9268		1.7769	1.7769	2.6176	3.2915	3.9303	2.6176	3.9303	3.2915
H6	2.4448	1.0927	3.7960	3.0739	1.7769		1.7623	3.9303	4.1080	4.6951	3.2915	4.1080	2.9328
H7	2.4448	1.0927	3.0739	3.7960	1.7769	1.7623		3.2915	2.9328	4.1080	3.9303	4.6951	4.1080
H8	2.4852	2.9268	1.0947	2.9268	2.6176	3.9303	3.2915		1.7769	1.7769	2.6176	3.2915	3.9303
H9	2.4448	3.0739	1.0927	3.7960	3.2915	4.1080	2.9328	1.7769		1.7623	3.9303	4.1080	4.6951
H10	2.4448	3.7960	1.0927	3.0739	3.9303	4.6951	4.1080	1.7769	1.7623		3.2915	2.9328	4.1080
H11	2.4852	2.9268	2.9268	1.0947	2.6176	3.2915	3.9303	2.6176	3.9303	3.2915		1.7769	1.7769
H12	2.4448	3.7960	3.0739	1.0927	3.9303	4.1080	4.6951	3.2915	4.1080	2.9328	1.7769		1.7623
H13	2.4448	3.0739	3.7960	1.0927	3.2915	2.9328	4.1080	3.9303	4.6951	4.1080	1.7769	1.7623

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H5	112.579	P1	C2	H6	109.663
P1	C2	H7	109.663	P1	C3	H8	112.579
P1	C3	H9	109.663	P1	C3	H10	109.663
P1	C4	H11	112.579	P1	C4	H12	109.663
P1	C4	H13	109.663	C2	P1	C3	99.057
C2	P1	C4	99.057	C3	P1	C4	99.057
H5	C2	H6	108.651	H5	C2	H7	108.651
H6	C2	H7	107.496	H8	C3	H9	108.651
H8	C3	H10	108.651	H9	C3	H10	107.496
H11	C4	H12	108.651	H11	C4	H13	108.651
H12	C4	H13	107.496

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

using model chemistry: B1B95/6-31G*

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	0.393
2	C	-0.676
3	C	-0.676
4	C	-0.676
5	H	0.174
6	H	0.186
7	H	0.186
8	H	0.174
9	H	0.186
10	H	0.186
11	H	0.174
12	H	0.186
13	H	0.186

<r²>	122.089
(<r²>)^1/2	11.049

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

using model chemistry: B1B95/6-31G*

States and conformations

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