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	hartrees
Energy at 0K	-460.898407
Energy at 298.15K	-460.908119
HF Energy	-460.898407
Nuclear repulsion energy	177.451077

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3121	3000	36.20
2	A₁	3034	2916	29.17
3	A₁	1475	1418	10.49
4	A₁	1327	1276	5.84
5	A₁	971	933	24.35
6	A₁	660	634	0.17
7	A₁	296	284	0.27
8	A₂	3137	3015	0.00
9	A₂	1449	1392	0.00
10	A₂	784	754	0.00
11	A₂	184	177	0.00
12	E	3136	3014	11.56
12	E	3136	3014	11.56
13	E	3122	3001	2.00
13	E	3122	3001	2.00
14	E	3037	2919	15.92
14	E	3037	2919	15.92
15	E	1466	1409	9.53
15	E	1466	1409	9.53
16	E	1454	1397	4.51
16	E	1454	1397	4.51
17	E	1303	1252	4.84
17	E	1303	1252	4.84
18	E	957	919	21.71
18	E	957	919	21.71
19	E	834	802	0.60
19	E	834	802	0.60
20	E	718	690	12.97
20	E	718	690	12.98
21	E	251	242	0.13
21	E	251	242	0.13
22	E	208	200	0.01
22	E	208	200	0.01

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.598
C2	0.000	1.626	-0.277
C3	1.408	-0.813	-0.277
C4	-1.408	-0.813	-0.277
H5	0.000	1.512	-1.364
H6	-0.881	2.198	0.019
H7	0.881	2.198	0.019
H8	1.310	-0.756	-1.364
H9	2.344	-0.336	0.019
H10	1.463	-1.862	0.019
H11	-1.310	-0.756	-1.364
H12	-1.463	-1.862	0.019
H13	-2.344	-0.336	0.019

	P1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13
P1		1.8465	1.8465	1.8465	2.4769	2.4374	2.4374	2.4769	2.4374	2.4374	2.4769	2.4374	2.4374
C2	1.8465		2.8167	2.8167	1.0931	1.0910	1.0910	2.9279	3.0710	3.7939	2.9279	3.7939	3.0710
C3	1.8465	2.8167		2.8167	2.9279	3.7939	3.0710	1.0931	1.0910	1.0910	2.9279	3.0710	3.7939
C4	1.8465	2.8167	2.8167		2.9279	3.0710	3.7939	2.9279	3.7939	3.0710	1.0931	1.0910	1.0910
H5	2.4769	1.0931	2.9279	2.9279		1.7773	1.7773	2.6193	3.2897	3.9290	2.6193	3.9290	3.2897
H6	2.4374	1.0910	3.7939	3.0710	1.7773		1.7619	3.9290	4.1011	4.6876	3.2897	4.1011	2.9257
H7	2.4374	1.0910	3.0710	3.7939	1.7773	1.7619		3.2897	2.9257	4.1011	3.9290	4.6876	4.1011
H8	2.4769	2.9279	1.0931	2.9279	2.6193	3.9290	3.2897		1.7773	1.7773	2.6193	3.2897	3.9290
H9	2.4374	3.0710	1.0910	3.7939	3.2897	4.1011	2.9257	1.7773		1.7619	3.9290	4.1011	4.6876
H10	2.4374	3.7939	1.0910	3.0710	3.9290	4.6876	4.1011	1.7773	1.7619		3.2897	2.9257	4.1011
H11	2.4769	2.9279	2.9279	1.0931	2.6193	3.2897	3.9290	2.6193	3.9290	3.2897		1.7773	1.7773
H12	2.4374	3.7939	3.0710	1.0910	3.9290	4.1011	4.6876	3.2897	4.1011	2.9257	1.7773		1.7619
H13	2.4374	3.0710	3.7939	1.0910	3.2897	2.9257	4.1011	3.9290	4.6876	4.1011	1.7773	1.7619

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H5	112.282	P1	C2	H6	109.449
P1	C2	H7	109.449	P1	C3	H8	112.282
P1	C3	H9	109.449	P1	C3	H10	109.449
P1	C4	H11	112.282	P1	C4	H12	109.449
P1	C4	H13	109.449	C2	P1	C3	99.413
C2	P1	C4	99.413	C3	P1	C4	99.413
H5	C2	H6	108.924	H5	C2	H7	108.924
H6	C2	H7	107.704	H8	C3	H9	108.924
H8	C3	H10	108.924	H9	C3	H10	107.704
H11	C4	H12	108.924	H11	C4	H13	108.924
H12	C4	H13	107.704

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

using model chemistry: HSEh1PBE/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	0.133
2	C	-0.344
3	C	-0.344
4	C	-0.344
5	H	0.089
6	H	0.106
7	H	0.106
8	H	0.089
9	H	0.106
10	H	0.106
11	H	0.089
12	H	0.106
13	H	0.106

	x	y	z
x	9.929	0.000	0.000
y	0.000	9.930	-0.000
z	0.000	-0.000	8.466

<r²>	122.260
(<r²>)^1/2	11.057

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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