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	hartrees
Energy at 0K	-461.184540
Energy at 298.15K	-461.194230
HF Energy	-461.184540
Nuclear repulsion energy	176.538187

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3091	2990	39.32
2	A₁	3017	2919	34.98
3	A₁	1483	1435	9.55
4	A₁	1337	1293	4.10
5	A₁	973	941	23.01
6	A₁	636	616	0.55
7	A₁	298	288	0.63
8	A₂	3105	3004	0.00
9	A₂	1459	1411	0.00
10	A₂	793	768	0.00
11	A₂	183	177	0.00
12	E	3105	3004	14.43
12	E	3105	3004	14.44
13	E	3091	2991	2.54
13	E	3091	2991	2.54
14	E	3018	2920	18.45
14	E	3018	2920	18.46
15	E	1474	1426	9.26
15	E	1474	1426	9.26
16	E	1464	1416	3.59
16	E	1464	1416	3.59
17	E	1313	1270	3.15
17	E	1313	1270	3.15
18	E	959	928	19.19
18	E	959	928	19.18
19	E	841	814	0.20
19	E	841	814	0.20
20	E	694	671	13.57
20	E	694	671	13.57
21	E	251	243	0.16
21	E	251	243	0.16
22	E	208	201	0.00
22	E	208	201	0.00

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.598
C2	0.000	1.639	-0.278
C3	1.420	-0.820	-0.278
C4	-1.420	-0.820	-0.278
H5	0.000	1.530	-1.364
H6	-0.880	2.209	0.020
H7	0.880	2.209	0.020
H8	1.325	-0.765	-1.364
H9	2.353	-0.342	0.020
H10	1.473	-1.867	0.020
H11	-1.325	-0.765	-1.364
H12	-1.473	-1.867	0.020
H13	-2.353	-0.342	0.020

	P1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13
P1		1.8585	1.8585	1.8585	2.4887	2.4474	2.4474	2.4887	2.4474	2.4474	2.4887	2.4474	2.4474
C2	1.8585		2.8392	2.8392	1.0922	1.0901	1.0901	2.9527	3.0907	3.8147	2.9527	3.8147	3.0907
C3	1.8585	2.8392		2.8392	2.9527	3.8147	3.0907	1.0922	1.0901	1.0901	2.9527	3.0907	3.8147
C4	1.8585	2.8392	2.8392		2.9527	3.0907	3.8147	2.9527	3.8147	3.0907	1.0922	1.0901	1.0901
H5	2.4887	1.0922	2.9527	2.9527		1.7753	1.7753	2.6506	3.3106	3.9531	2.6506	3.9531	3.3106
H6	2.4474	1.0901	3.8147	3.0907	1.7753		1.7608	3.9531	4.1190	4.7067	3.3106	4.1190	2.9459
H7	2.4474	1.0901	3.0907	3.8147	1.7753	1.7608		3.3106	2.9459	4.1190	3.9531	4.7067	4.1190
H8	2.4887	2.9527	1.0922	2.9527	2.6506	3.9531	3.3106		1.7753	1.7753	2.6506	3.3106	3.9531
H9	2.4474	3.0907	1.0901	3.8147	3.3106	4.1190	2.9459	1.7753		1.7608	3.9531	4.1190	4.7067
H10	2.4474	3.8147	1.0901	3.0907	3.9531	4.7067	4.1190	1.7753	1.7608		3.3106	2.9459	4.1190
H11	2.4887	2.9527	2.9527	1.0922	2.6506	3.3106	3.9531	2.6506	3.9531	3.3106		1.7753	1.7753
H12	2.4474	3.8147	3.0907	1.0901	3.9531	4.1190	4.7067	3.3106	4.1190	2.9459	1.7753		1.7608
H13	2.4474	3.0907	3.8147	1.0901	3.3106	2.9459	4.1190	3.9531	4.7067	4.1190	1.7753	1.7608

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H5	112.392	P1	C2	H6	109.425
P1	C2	H7	109.425	P1	C3	H8	112.392
P1	C3	H9	109.425	P1	C3	H10	109.425
P1	C4	H11	112.392	P1	C4	H12	109.425
P1	C4	H13	109.425	C2	P1	C3	99.607
C2	P1	C4	99.607	C3	P1	C4	99.607
H5	C2	H6	108.876	H5	C2	H7	108.876
H6	C2	H7	107.734	H8	C3	H9	108.876
H8	C3	H10	108.876	H9	C3	H10	107.734
H11	C4	H12	108.876	H11	C4	H13	108.876
H12	C4	H13	107.734

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

using model chemistry: B3LYP/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	0.327
2	C	-0.649
3	C	-0.649
4	C	-0.649
5	H	0.185
6	H	0.177
7	H	0.177
8	H	0.185
9	H	0.177
10	H	0.177
11	H	0.185
12	H	0.177
13	H	0.177

<r²>	123.880
(<r²>)^1/2	11.130

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

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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