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	hartrees
Energy at 0K	-458.695992
Energy at 298.15K	-458.705597
HF Energy	-458.695992
Nuclear repulsion energy	173.974850

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3166	3023	25.73
2	A₁	3072	2933	18.51
3	A₁	1555	1484	17.65
4	A₁	1401	1337	6.21
5	A₁	1023	977	53.34
6	A₁	626	598	0.05
7	A₁	284	271	0.18
8	A₂	3175	3031	0.00
9	A₂	1520	1451	0.00
10	A₂	856	817	0.00
11	A₂	155	148	0.00
12	E	3176	3032	8.66
12	E	3176	3032	8.66
13	E	3165	3022	2.98
13	E	3165	3022	2.98
14	E	3074	2934	13.13
14	E	3074	2934	13.13
15	E	1539	1470	19.39
15	E	1539	1470	19.39
16	E	1533	1464	6.50
16	E	1533	1464	6.50
17	E	1370	1308	8.63
17	E	1370	1308	8.63
18	E	1010	964	24.97
18	E	1010	964	24.97
19	E	891	851	1.16
19	E	891	851	1.16
20	E	684	653	6.16
20	E	684	653	6.16
21	E	242	231	0.06
21	E	242	231	0.06
22	E	188	179	0.03
22	E	188	179	0.03

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.638
C2	0.000	1.657	-0.298
C3	1.435	-0.829	-0.298
C4	-1.435	-0.829	-0.298
H5	0.000	1.502	-1.381
H6	-0.888	2.227	-0.011
H7	0.888	2.227	-0.011
H8	1.301	-0.751	-1.381
H9	2.372	-0.344	-0.011
H10	1.484	-1.882	-0.011
H11	-1.301	-0.751	-1.381
H12	-1.484	-1.882	-0.011
H13	-2.372	-0.344	-0.011

	P1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13
P1		1.9029	1.9029	1.9029	2.5163	2.4834	2.4834	2.5163	2.4834	2.4834	2.5163	2.4834	2.4834
C2	1.9029		2.8702	2.8702	1.0948	1.0934	1.0934	2.9435	3.1171	3.8490	2.9435	3.8490	3.1171
C3	1.9029	2.8702		2.8702	2.9435	3.8490	3.1171	1.0948	1.0934	1.0934	2.9435	3.1171	3.8490
C4	1.9029	2.8702	2.8702		2.9435	3.1171	3.8490	2.9435	3.8490	3.1171	1.0948	1.0934	1.0934
H5	2.5163	1.0948	2.9435	2.9435		1.7870	1.7870	2.6011	3.3039	3.9415	2.6011	3.9415	3.3039
H6	2.4834	1.0934	3.8490	3.1171	1.7870		1.7762	3.9415	4.1523	4.7449	3.3039	4.1523	2.9688
H7	2.4834	1.0934	3.1171	3.8490	1.7870	1.7762		3.3039	2.9688	4.1523	3.9415	4.7449	4.1523
H8	2.5163	2.9435	1.0948	2.9435	2.6011	3.9415	3.3039		1.7870	1.7870	2.6011	3.3039	3.9415
H9	2.4834	3.1171	1.0934	3.8490	3.3039	4.1523	2.9688	1.7870		1.7762	3.9415	4.1523	4.7449
H10	2.4834	3.8490	1.0934	3.1171	3.9415	4.7449	4.1523	1.7870	1.7762		3.3039	2.9688	4.1523
H11	2.5163	2.9435	2.9435	1.0948	2.6011	3.3039	3.9415	2.6011	3.9415	3.3039		1.7870	1.7870
H12	2.4834	3.8490	3.1171	1.0934	3.9415	4.1523	4.7449	3.3039	4.1523	2.9688	1.7870		1.7762
H13	2.4834	3.1171	3.8490	1.0934	3.3039	2.9688	4.1523	3.9415	4.7449	4.1523	1.7870	1.7762

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H5	111.282	P1	C2	H6	108.944
P1	C2	H7	108.944	P1	C3	H8	111.283
P1	C3	H9	108.944	P1	C3	H10	108.944
P1	C4	H11	111.283	P1	C4	H12	108.944
P1	C4	H13	108.944	C2	P1	C3	97.908
C2	P1	C4	97.908	C3	P1	C4	97.908
H5	C2	H6	109.500	H5	C2	H7	109.500
H6	C2	H7	108.624	H8	C3	H9	109.500
H8	C3	H10	109.500	H9	C3	H10	108.624
H11	C4	H12	109.500	H11	C4	H13	109.500
H12	C4	H13	108.624

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

using model chemistry: mPW1PW91/3-21G

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	0.767
2	C	-0.949
3	C	-0.949
4	C	-0.949
5	H	0.224
6	H	0.234
7	H	0.234
8	H	0.224
9	H	0.234
10	H	0.234
11	H	0.224
12	H	0.234
13	H	0.234

<r²>	125.932
(<r²>)^1/2	11.222

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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