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	hartrees
Energy at 0K	-461.027137
Energy at 298.15K	-461.036765
HF Energy	-461.027137
Nuclear repulsion energy	175.947849

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3128	3018	33.78
2	A₁	3030	2924	23.83
3	A₁	1451	1401	9.21
4	A₁	1307	1261	3.39
5	A₁	959	925	27.47
6	A₁	647	625	0.05
7	A₁	293	283	0.11
8	A₂	3141	3031	0.00
9	A₂	1425	1375	0.00
10	A₂	775	748	0.00
11	A₂	177	171	0.00
12	E	3141	3032	10.40
12	E	3141	3032	10.40
13	E	3129	3020	1.67
13	E	3129	3020	1.67
14	E	3032	2926	20.12
14	E	3032	2926	20.12
15	E	1442	1391	9.33
15	E	1442	1391	9.33
16	E	1430	1380	4.76
16	E	1430	1380	4.76
17	E	1280	1235	1.88
17	E	1280	1235	1.88
18	E	942	910	23.38
18	E	942	910	23.38
19	E	823	794	1.07
19	E	823	794	1.07
20	E	705	680	13.17
20	E	705	680	13.18
21	E	249	240	0.10
21	E	249	240	0.10
22	E	206	199	0.05
22	E	206	199	0.05

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.601
C2	0.000	1.640	-0.279
C3	1.420	-0.820	-0.279
C4	-1.420	-0.820	-0.279
H5	0.000	1.535	-1.377
H6	-0.889	2.216	0.024
H7	0.889	2.216	0.024
H8	1.329	-0.768	-1.377
H9	2.363	-0.338	0.024
H10	1.474	-1.877	0.024
H11	-1.329	-0.768	-1.377
H12	-1.474	-1.877	0.024
H13	-2.363	-0.338	0.024

	P1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13
P1		1.8611	1.8611	1.8611	2.5041	2.4560	2.4560	2.5041	2.4560	2.4560	2.5041	2.4560	2.4560
C2	1.8611		2.8403	2.8403	1.1032	1.1014	1.1014	2.9613	3.0966	3.8258	2.9613	3.8258	3.0966
C3	1.8611	2.8403		2.8403	2.9613	3.8258	3.0966	1.1032	1.1014	1.1014	2.9613	3.0966	3.8258
C4	1.8611	2.8403	2.8403		2.9613	3.0966	3.8258	2.9613	3.8258	3.0966	1.1032	1.1014	1.1014
H5	2.5041	1.1032	2.9613	2.9613		1.7933	1.7933	2.6590	3.3252	3.9727	2.6590	3.9727	3.3252
H6	2.4560	1.1014	3.8258	3.0966	1.7933		1.7773	3.9727	4.1347	4.7262	3.3252	4.1347	2.9489
H7	2.4560	1.1014	3.0966	3.8258	1.7933	1.7773		3.3252	2.9489	4.1347	3.9727	4.7262	4.1347
H8	2.5041	2.9613	1.1032	2.9613	2.6590	3.9727	3.3252		1.7933	1.7933	2.6590	3.3252	3.9727
H9	2.4560	3.0966	1.1014	3.8258	3.3252	4.1347	2.9489	1.7933		1.7773	3.9727	4.1347	4.7262
H10	2.4560	3.8258	1.1014	3.0966	3.9727	4.7262	4.1347	1.7933	1.7773		3.3252	2.9489	4.1347
H11	2.5041	2.9613	2.9613	1.1032	2.6590	3.3252	3.9727	2.6590	3.9727	3.3252		1.7933	1.7933
H12	2.4560	3.8258	3.0966	1.1014	3.9727	4.1347	4.7262	3.3252	4.1347	2.9489	1.7933		1.7773
H13	2.4560	3.0966	3.8258	1.1014	3.3252	2.9489	4.1347	3.9727	4.7262	4.1347	1.7933	1.7773

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H5	112.778	P1	C2	H6	109.303
P1	C2	H7	109.303	P1	C3	H8	112.778
P1	C3	H9	109.303	P1	C3	H10	109.303
P1	C4	H11	112.778	P1	C4	H12	109.303
P1	C4	H13	109.303	C2	P1	C3	99.471
C2	P1	C4	99.471	C3	P1	C4	99.471
H5	C2	H6	108.871	H5	C2	H7	108.871
H6	C2	H7	107.580	H8	C3	H9	108.871
H8	C3	H10	108.871	H9	C3	H10	107.580
H11	C4	H12	108.871	H11	C4	H13	108.871
H12	C4	H13	107.580

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

using model chemistry: B3PW91/cc-pVDZ

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	0.093
2	C	-0.219
3	C	-0.219
4	C	-0.219
5	H	0.055
6	H	0.067
7	H	0.067
8	H	0.055
9	H	0.067
10	H	0.067
11	H	0.055
12	H	0.067
13	H	0.067

<r²>	123.794
(<r²>)^1/2	11.126

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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