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	hartrees
Energy at 0K	-461.184254
Energy at 298.15K	-461.193944
HF Energy	-461.184254
Nuclear repulsion energy	176.920709

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3094	2978	41.12
2	A₁	3018	2905	31.57
3	A₁	1483	1428	9.39
4	A₁	1339	1289	4.52
5	A₁	974	937	24.49
6	A₁	640	616	0.40
7	A₁	300	289	0.35
8	A₂	3107	2991	0.00
9	A₂	1459	1405	0.00
10	A₂	790	761	0.00
11	A₂	186	179	0.00
12	E	3107	2991	15.41
12	E	3107	2991	15.41
13	E	3094	2978	2.68
13	E	3094	2978	2.68
14	E	3019	2907	17.89
14	E	3019	2907	17.89
15	E	1475	1420	8.67
15	E	1475	1420	8.68
16	E	1463	1409	4.24
16	E	1463	1409	4.24
17	E	1316	1266	3.58
17	E	1316	1266	3.58
18	E	958	922	20.61
18	E	958	922	20.61
19	E	839	808	0.28
19	E	839	808	0.28
20	E	697	671	14.34
20	E	697	671	14.34
21	E	253	243	0.16
21	E	253	243	0.16
22	E	210	202	0.01
22	E	210	202	0.01

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.597
C2	0.000	1.633	-0.277
C3	1.414	-0.816	-0.277
C4	-1.414	-0.816	-0.277
H5	0.000	1.529	-1.365
H6	-0.880	2.203	0.021
H7	0.880	2.203	0.021
H8	1.324	-0.764	-1.365
H9	2.348	-0.339	0.021
H10	1.468	-1.864	0.021
H11	-1.324	-0.764	-1.365
H12	-1.468	-1.864	0.021
H13	-2.348	-0.339	0.021

	P1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13
P1		1.8519	1.8519	1.8519	2.4865	2.4414	2.4414	2.4865	2.4414	2.4414	2.4865	2.4414	2.4414
C2	1.8519		2.8283	2.8283	1.0927	1.0904	1.0904	2.9465	3.0808	3.8042	2.9465	3.8042	3.0808
C3	1.8519	2.8283		2.8283	2.9465	3.8042	3.0808	1.0927	1.0904	1.0904	2.9465	3.0808	3.8042
C4	1.8519	2.8283	2.8283		2.9465	3.0808	3.8042	2.9465	3.8042	3.0808	1.0927	1.0904	1.0904
H5	2.4865	1.0927	2.9465	2.9465		1.7748	1.7748	2.6476	3.3049	3.9477	2.6476	3.9477	3.3049
H6	2.4414	1.0904	3.8042	3.0808	1.7748		1.7608	3.9477	4.1094	4.6964	3.3049	4.1094	2.9355
H7	2.4414	1.0904	3.0808	3.8042	1.7748	1.7608		3.3049	2.9355	4.1094	3.9477	4.6964	4.1094
H8	2.4865	2.9465	1.0927	2.9465	2.6476	3.9477	3.3049		1.7748	1.7748	2.6476	3.3049	3.9477
H9	2.4414	3.0808	1.0904	3.8042	3.3049	4.1094	2.9355	1.7748		1.7608	3.9477	4.1094	4.6964
H10	2.4414	3.8042	1.0904	3.0808	3.9477	4.6964	4.1094	1.7748	1.7608		3.3049	2.9355	4.1094
H11	2.4865	2.9465	2.9465	1.0927	2.6476	3.3049	3.9477	2.6476	3.9477	3.3049		1.7748	1.7748
H12	2.4414	3.8042	3.0808	1.0904	3.9477	4.1094	4.6964	3.3049	4.1094	2.9355	1.7748		1.7608
H13	2.4414	3.0808	3.8042	1.0904	3.3049	2.9355	4.1094	3.9477	4.6964	4.1094	1.7748	1.7608

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H5	112.666	P1	C2	H6	109.405
P1	C2	H7	109.405	P1	C3	H8	112.666
P1	C3	H9	109.405	P1	C3	H10	109.405
P1	C4	H11	112.666	P1	C4	H12	109.405
P1	C4	H13	109.405	C2	P1	C3	99.570
C2	P1	C4	99.570	C3	P1	C4	99.570
H5	C2	H6	108.776	H5	C2	H7	108.776
H6	C2	H7	107.686	H8	C3	H9	108.776
H8	C3	H10	108.776	H9	C3	H10	107.685
H11	C4	H12	108.776	H11	C4	H13	108.776
H12	C4	H13	107.685

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

using model chemistry: B3LYP/Def2TZVPP

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	0.155
2	C	-0.351
3	C	-0.351
4	C	-0.351
5	H	0.087
6	H	0.106
7	H	0.106
8	H	0.087
9	H	0.106
10	H	0.106
11	H	0.087
12	H	0.106
13	H	0.106

<r²>	123.321
(<r²>)^1/2	11.105

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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