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	hartrees
Energy at 0K	-461.078104
Energy at 298.15K	-461.087809
HF Energy	-461.078104
Nuclear repulsion energy	177.665924

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3132	3002	43.61
2	A₁	3046	2920	40.24
3	A₁	1505	1442	15.26
4	A₁	1366	1309	5.65
5	A₁	991	950	44.96
6	A₁	666	638	0.12
7	A₁	286	274	0.93
8	A₂	3147	3017	0.00
9	A₂	1472	1411	0.00
10	A₂	797	764	0.00
11	A₂	182	174	0.00
12	E	3148	3017	17.39
12	E	3148	3017	17.40
13	E	3133	3004	4.25
13	E	3133	3004	4.26
14	E	3049	2923	20.21
14	E	3049	2923	20.21
15	E	1490	1429	15.75
15	E	1490	1429	15.75
16	E	1482	1421	4.33
16	E	1482	1421	4.33
17	E	1337	1282	9.99
17	E	1337	1282	10.00
18	E	971	931	25.77
18	E	971	931	25.77
19	E	850	815	0.56
19	E	850	815	0.55
20	E	721	691	12.06
20	E	721	691	12.06
21	E	248	237	0.20
21	E	248	237	0.20
22	E	211	202	0.03
22	E	211	202	0.03

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.606
C2	0.000	1.618	-0.280
C3	1.402	-0.809	-0.280
C4	-1.402	-0.809	-0.280
H5	0.000	1.503	-1.366
H6	-0.878	2.197	0.008
H7	0.878	2.197	0.008
H8	1.301	-0.751	-1.366
H9	2.342	-0.338	0.008
H10	1.463	-1.859	0.008
H11	-1.301	-0.751	-1.366
H12	-1.463	-1.859	0.008
H13	-2.342	-0.338	0.008

	P1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13
P1		1.8451	1.8451	1.8451	2.4795	2.4404	2.4404	2.4795	2.4404	2.4404	2.4795	2.4404	2.4404
C2	1.8451		2.8033	2.8033	1.0924	1.0902	1.0902	2.9138	3.0649	3.7838	2.9138	3.7838	3.0649
C3	1.8451	2.8033		2.8033	2.9138	3.7838	3.0649	1.0924	1.0902	1.0902	2.9138	3.0649	3.7838
C4	1.8451	2.8033	2.8033		2.9138	3.0649	3.7838	2.9138	3.7838	3.0649	1.0924	1.0902	1.0902
H5	2.4795	1.0924	2.9138	2.9138		1.7723	1.7723	2.6029	3.2802	3.9155	2.6029	3.9155	3.2802
H6	2.4404	1.0902	3.7838	3.0649	1.7723		1.7564	3.9155	4.0979	4.6833	3.2802	4.0979	2.9270
H7	2.4404	1.0902	3.0649	3.7838	1.7723	1.7564		3.2802	2.9270	4.0979	3.9155	4.6833	4.0979
H8	2.4795	2.9138	1.0924	2.9138	2.6029	3.9155	3.2802		1.7723	1.7723	2.6029	3.2802	3.9155
H9	2.4404	3.0649	1.0902	3.7838	3.2802	4.0979	2.9270	1.7723		1.7564	3.9155	4.0979	4.6833
H10	2.4404	3.7838	1.0902	3.0649	3.9155	4.6833	4.0979	1.7723	1.7564		3.2802	2.9270	4.0979
H11	2.4795	2.9138	2.9138	1.0924	2.6029	3.2802	3.9155	2.6029	3.9155	3.2802		1.7723	1.7723
H12	2.4404	3.7838	3.0649	1.0902	3.9155	4.0979	4.6833	3.2802	4.0979	2.9270	1.7723		1.7564
H13	2.4404	3.0649	3.7838	1.0902	3.2802	2.9270	4.0979	3.9155	4.6833	4.0979	1.7723	1.7564

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H5	112.616	P1	C2	H6	109.795
P1	C2	H7	109.795	P1	C3	H8	112.616
P1	C3	H9	109.795	P1	C3	H10	109.795
P1	C4	H11	112.616	P1	C4	H12	109.795
P1	C4	H13	109.795	C2	P1	C3	98.869
C2	P1	C4	98.869	C3	P1	C4	98.869
H5	C2	H6	108.582	H5	C2	H7	108.582
H6	C2	H7	107.319	H8	C3	H9	108.582
H8	C3	H10	108.582	H9	C3	H10	107.319
H11	C4	H12	108.582	H11	C4	H13	108.582
H12	C4	H13	107.319

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

using model chemistry: B1B95/6-311G*

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	0.488
2	C	-0.881
3	C	-0.881
4	C	-0.881
5	H	0.228
6	H	0.245
7	H	0.245
8	H	0.228
9	H	0.245
10	H	0.245
11	H	0.228
12	H	0.245
13	H	0.245

	x	y	z
x	9.123	0.000	0.000
y	0.000	9.124	0.001
z	0.000	0.001	8.049

<r²>	122.009
(<r²>)^1/2	11.046

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

using model chemistry: B1B95/6-311G*

States and conformations

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