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	hartrees
Energy at 0K	-461.111979
Energy at 298.15K	-461.121622
HF Energy	-461.111979
Nuclear repulsion energy	175.839391

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3118	2996	41.96
2	A₁	3034	2915	26.76
3	A₁	1499	1440	6.33
4	A₁	1357	1304	1.79
5	A₁	989	951	42.32
6	A₁	638	613	0.25
7	A₁	289	278	0.13
8	A₂	3130	3007	0.00
9	A₂	1475	1417	0.00
10	A₂	799	768	0.00
11	A₂	185	178	0.00
12	E	3131	3008	17.72
12	E	3131	3008	17.72
13	E	3117	2995	3.78
13	E	3117	2995	3.78
14	E	3034	2915	16.95
14	E	3034	2915	16.95
15	E	1490	1431	8.66
15	E	1490	1431	8.66
16	E	1479	1421	4.90
16	E	1479	1421	4.90
17	E	1332	1280	2.13
17	E	1332	1280	2.13
18	E	969	931	23.92
18	E	969	931	23.92
19	E	848	815	0.43
19	E	848	815	0.43
20	E	696	668	11.45
20	E	696	668	11.45
21	E	246	237	0.08
21	E	246	237	0.08
22	E	205	197	0.03
22	E	205	197	0.03

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.604
C2	0.000	1.643	-0.280
C3	1.423	-0.822	-0.280
C4	-1.423	-0.822	-0.280
H5	0.000	1.537	-1.371
H6	-0.883	2.218	0.016
H7	0.883	2.218	0.016
H8	1.331	-0.768	-1.371
H9	2.362	-0.344	0.016
H10	1.479	-1.874	0.016
H11	-1.331	-0.768	-1.371
H12	-1.479	-1.874	0.016
H13	-2.362	-0.344	0.016

	P1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13
P1		1.8665	1.8665	1.8665	2.5029	2.4584	2.4584	2.5029	2.4585	2.4585	2.5029	2.4585	2.4585
C2	1.8665		2.8466	2.8466	1.0961	1.0943	1.0943	2.9628	3.1014	3.8269	2.9628	3.8269	3.1014
C3	1.8665	2.8466		2.8466	2.9628	3.8269	3.1014	1.0961	1.0943	1.0943	2.9628	3.1014	3.8269
C4	1.8665	2.8466	2.8466		2.9628	3.1014	3.8269	2.9628	3.8269	3.1014	1.0961	1.0943	1.0943
H5	2.5029	1.0961	2.9628	2.9628		1.7801	1.7801	2.6617	3.3231	3.9677	2.6617	3.9677	3.3231
H6	2.4584	1.0943	3.8269	3.1014	1.7801		1.7659	3.9677	4.1345	4.7242	3.3231	4.1345	2.9583
H7	2.4584	1.0943	3.1014	3.8269	1.7801	1.7659		3.3231	2.9583	4.1345	3.9677	4.7242	4.1345
H8	2.5029	2.9628	1.0961	2.9628	2.6617	3.9677	3.3231		1.7801	1.7801	2.6617	3.3231	3.9677
H9	2.4585	3.1014	1.0943	3.8269	3.3231	4.1345	2.9583	1.7801		1.7659	3.9677	4.1345	4.7242
H10	2.4585	3.8269	1.0943	3.1014	3.9677	4.7242	4.1345	1.7801	1.7659		3.3231	2.9583	4.1345
H11	2.5029	2.9628	2.9628	1.0961	2.6617	3.3231	3.9677	2.6617	3.9677	3.3231		1.7801	1.7801
H12	2.4585	3.8269	3.1014	1.0943	3.9677	4.1345	4.7242	3.3231	4.1345	2.9583	1.7801		1.7659
H13	2.4585	3.1014	3.8269	1.0943	3.3231	2.9583	4.1345	3.9677	4.7242	4.1345	1.7801	1.7659

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H5	112.705	P1	C2	H6	109.491
P1	C2	H7	109.491	P1	C3	H8	112.705
P1	C3	H9	109.491	P1	C3	H10	109.491
P1	C4	H11	112.705	P1	C4	H12	109.491
P1	C4	H13	109.491	C2	P1	C3	99.381
C2	P1	C4	99.381	C3	P1	C4	99.381
H5	C2	H6	108.715	H5	C2	H7	108.715
H6	C2	H7	107.588	H8	C3	H9	108.715
H8	C3	H10	108.715	H9	C3	H10	107.588
H11	C4	H12	108.715	H11	C4	H13	108.715
H12	C4	H13	107.588

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

using model chemistry: B3LYPultrafine/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	0.402
2	C	-0.495
3	C	-0.495
4	C	-0.495
5	H	0.115
6	H	0.123
7	H	0.123
8	H	0.115
9	H	0.123
10	H	0.123
11	H	0.115
12	H	0.123
13	H	0.123

<r²>	124.026
(<r²>)^1/2	11.137

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

using model chemistry: B3LYPultrafine/6-31G**

States and conformations

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