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	hartrees
Energy at 0K	-461.110358
Energy at 298.15K	-461.120021
HF Energy	-461.110358
Nuclear repulsion energy	178.032129

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3128	2998	35.40
2	A₁	3042	2916	32.74
3	A₁	1478	1417	10.65
4	A₁	1325	1270	5.86
5	A₁	962	922	22.73
6	A₁	665	637	0.34
7	A₁	279	267	0.57
8	A₂	3144	3014	0.00
9	A₂	1452	1392	0.00
10	A₂	780	748	0.00
11	A₂	185	177	0.00
12	E	3144	3014	11.97
12	E	3144	3014	11.97
13	E	3130	3000	2.10
13	E	3130	3000	2.11
14	E	3046	2920	16.79
14	E	3046	2920	16.82
15	E	1468	1407	9.19
15	E	1468	1407	9.19
16	E	1458	1398	4.06
16	E	1458	1398	4.07
17	E	1302	1248	4.47
17	E	1302	1248	4.47
18	E	953	913	20.18
18	E	953	913	20.18
19	E	830	795	0.40
19	E	830	795	0.40
20	E	722	692	12.58
20	E	722	692	12.59
21	E	244	233	0.14
21	E	244	233	0.14
22	E	206	197	0.00
22	E	206	197	0.00

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.600
C2	0.000	1.619	-0.278
C3	1.402	-0.809	-0.278
C4	-1.402	-0.809	-0.278
H5	0.000	1.497	-1.361
H6	-0.879	2.190	0.014
H7	0.879	2.190	0.014
H8	1.297	-0.749	-1.361
H9	2.336	-0.334	0.014
H10	1.457	-1.856	0.014
H11	-1.297	-0.749	-1.361
H12	-1.457	-1.856	0.014
H13	-2.336	-0.334	0.014

	P1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13
P1		1.8415	1.8415	1.8415	2.4670	2.4315	2.4315	2.4670	2.4315	2.4315	2.4670	2.4315	2.4315
C2	1.8415		2.8041	2.8041	1.0899	1.0878	1.0878	2.9086	3.0588	3.7794	2.9086	3.7794	3.0588
C3	1.8415	2.8041		2.8041	2.9086	3.7794	3.0588	1.0899	1.0878	1.0878	2.9086	3.0588	3.7794
C4	1.8415	2.8041	2.8041		2.9086	3.0588	3.7794	2.9086	3.7794	3.0588	1.0899	1.0878	1.0878
H5	2.4670	1.0899	2.9086	2.9086		1.7724	1.7724	2.5934	3.2712	3.9062	2.5934	3.9062	3.2712
H6	2.4315	1.0878	3.7794	3.0588	1.7724		1.7574	3.9062	4.0873	4.6720	3.2712	4.0873	2.9147
H7	2.4315	1.0878	3.0588	3.7794	1.7724	1.7574		3.2712	2.9147	4.0873	3.9062	4.6720	4.0873
H8	2.4670	2.9086	1.0899	2.9086	2.5934	3.9062	3.2712		1.7724	1.7724	2.5934	3.2712	3.9062
H9	2.4315	3.0588	1.0878	3.7794	3.2712	4.0873	2.9147	1.7724		1.7574	3.9062	4.0873	4.6720
H10	2.4315	3.7794	1.0878	3.0588	3.9062	4.6720	4.0873	1.7724	1.7574		3.2712	2.9147	4.0873
H11	2.4670	2.9086	2.9086	1.0899	2.5934	3.2712	3.9062	2.5934	3.9062	3.2712		1.7724	1.7724
H12	2.4315	3.7794	3.0588	1.0878	3.9062	4.0873	4.6720	3.2712	4.0873	2.9147	1.7724		1.7574
H13	2.4315	3.0588	3.7794	1.0878	3.2712	2.9147	4.0873	3.9062	4.6720	4.0873	1.7724	1.7574

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H5	112.053	P1	C2	H6	109.507
P1	C2	H7	109.507	P1	C3	H8	112.053
P1	C3	H9	109.507	P1	C3	H10	109.507
P1	C4	H11	112.053	P1	C4	H12	109.507
P1	C4	H13	109.507	C2	P1	C3	99.170
C2	P1	C4	99.170	C3	P1	C4	99.170
H5	C2	H6	108.958	H5	C2	H7	108.958
H6	C2	H7	107.758	H8	C3	H9	108.958
H8	C3	H10	108.958	H9	C3	H10	107.758
H11	C4	H12	108.958	H11	C4	H13	108.958
H12	C4	H13	107.758

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

using model chemistry: B1B95/aug-cc-pVTZ

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	0.113
2	C	-0.933
3	C	-0.933
4	C	-0.933
5	H	0.305
6	H	0.295
7	H	0.295
8	H	0.305
9	H	0.295
10	H	0.295
11	H	0.305
12	H	0.295
13	H	0.295

	x	y	z
x	10.454	0.000	0.000
y	0.000	10.456	0.001
z	0.000	0.001	9.357

<r²>	121.542
(<r²>)^1/2	11.025

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

using model chemistry: B1B95/aug-cc-pVTZ

States and conformations

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