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	hartrees
Energy at 0K	-458.457026
Energy at 298.15K	-458.466895
HF Energy	-458.329498
Nuclear repulsion energy	176.704908

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3125	3125	36.85
2	A₁	3049	3049	23.12
3	A₁	1573	1573	10.64
4	A₁	1430	1430	4.93
5	A₁	1042	1042	48.16
6	A₁	659	659	0.19
7	A₁	310	310	0.17
8	A₂	3135	3135	0.00
9	A₂	1545	1545	0.00
10	A₂	852	852	0.00
11	A₂	192	192	0.00
12	E	3135	3135	15.36
12	E	3135	3135	15.36
13	E	3124	3124	3.95
13	E	3124	3124	3.95
14	E	3051	3051	14.09
14	E	3051	3051	14.09
15	E	1562	1562	12.53
15	E	1562	1562	12.53
16	E	1553	1553	5.92
16	E	1553	1553	5.92
17	E	1407	1407	8.58
17	E	1407	1407	8.58
18	E	1021	1021	25.46
18	E	1021	1021	25.46
19	E	902	902	1.41
19	E	902	902	1.41
20	E	716	716	11.62
20	E	716	716	11.62
21	E	261	261	0.10
21	E	261	261	0.10
22	E	212	212	0.03
22	E	212	212	0.03

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.613
C2	0.000	1.628	-0.283
C3	1.410	-0.814	-0.283
C4	-1.410	-0.814	-0.283
H5	0.000	1.498	-1.372
H6	-0.885	2.205	0.003
H7	0.885	2.205	0.003
H8	1.297	-0.749	-1.372
H9	2.352	-0.336	0.003
H10	1.467	-1.869	0.003
H11	-1.297	-0.749	-1.372
H12	-1.467	-1.869	0.003
H13	-2.352	-0.336	0.003

	P1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13
P1		1.8577	1.8577	1.8577	2.4861	2.4533	2.4533	2.4861	2.4533	2.4533	2.4861	2.4533	2.4533
C2	1.8577		2.8192	2.8192	1.0964	1.0949	1.0949	2.9184	3.0775	3.8030	2.9184	3.8030	3.0775
C3	1.8577	2.8192		2.8192	2.9184	3.8030	3.0775	1.0964	1.0949	1.0949	2.9184	3.0775	3.8030
C4	1.8577	2.8192	2.8192		2.9184	3.0775	3.8030	2.9184	3.8030	3.0775	1.0964	1.0949	1.0949
H5	2.4861	1.0964	2.9184	2.9184		1.7811	1.7811	2.5947	3.2842	3.9218	2.5947	3.9218	3.2842
H6	2.4533	1.0949	3.8030	3.0775	1.7811		1.7706	3.9218	4.1158	4.7048	3.2842	4.1158	2.9343
H7	2.4533	1.0949	3.0775	3.8030	1.7811	1.7706		3.2842	2.9343	4.1158	3.9218	4.7048	4.1158
H8	2.4861	2.9184	1.0964	2.9184	2.5947	3.9218	3.2842		1.7811	1.7811	2.5947	3.2842	3.9218
H9	2.4533	3.0775	1.0949	3.8030	3.2842	4.1158	2.9343	1.7811		1.7706	3.9218	4.1158	4.7048
H10	2.4533	3.8030	1.0949	3.0775	3.9218	4.7048	4.1158	1.7811	1.7706		3.2842	2.9343	4.1158
H11	2.4861	2.9184	2.9184	1.0964	2.5947	3.2842	3.9218	2.5947	3.9218	3.2842		1.7811	1.7811
H12	2.4533	3.8030	3.0775	1.0949	3.9218	4.1158	4.7048	3.2842	4.1158	2.9343	1.7811		1.7706
H13	2.4533	3.0775	3.8030	1.0949	3.2842	2.9343	4.1158	3.9218	4.7048	4.1158	1.7811	1.7706

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H5	112.026	P1	C2	H6	109.661
P1	C2	H7	109.661	P1	C3	H8	112.026
P1	C3	H9	109.661	P1	C3	H10	109.661
P1	C4	H11	112.026	P1	C4	H12	109.661
P1	C4	H13	109.661	C2	P1	C3	98.716
C2	P1	C4	98.716	C3	P1	C4	98.716
H5	C2	H6	108.744	H5	C2	H7	108.744
H6	C2	H7	107.909	H8	C3	H9	108.744
H8	C3	H10	108.744	H9	C3	H10	107.909
H11	C4	H12	108.744	H11	C4	H13	108.744
H12	C4	H13	107.909

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

using model chemistry: B2PLYP/3-21G*

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	0.631
2	C	-0.789
3	C	-0.789
4	C	-0.789
5	H	0.187
6	H	0.196
7	H	0.196
8	H	0.187
9	H	0.196
10	H	0.196
11	H	0.187
12	H	0.196
13	H	0.196

<r²>	122.911
(<r²>)^1/2	11.087

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

using model chemistry: B2PLYP/3-21G*

States and conformations

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