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	hartrees
Energy at 0K	-461.096018
Energy at 298.15K	-461.105649
HF Energy	-461.096018
Nuclear repulsion energy	176.454091

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3138	3008	39.15
2	A₁	3043	2916	30.95
3	A₁	1455	1394	10.03
4	A₁	1309	1254	4.74
5	A₁	957	917	23.36
6	A₁	654	627	0.22
7	A₁	293	281	0.39
8	A₂	3155	3023	0.00
9	A₂	1426	1366	0.00
10	A₂	774	742	0.00
11	A₂	164	157	0.00
12	E	3155	3023	13.41
12	E	3155	3023	13.42
13	E	3139	3008	2.39
13	E	3139	3008	2.39
14	E	3045	2918	19.42
14	E	3045	2918	19.43
15	E	1443	1383	9.83
15	E	1443	1383	9.83
16	E	1432	1372	3.44
16	E	1432	1372	3.44
17	E	1282	1229	3.66
17	E	1282	1229	3.66
18	E	945	906	19.78
18	E	945	906	19.79
19	E	822	788	0.33
19	E	822	788	0.33
20	E	714	684	11.29
20	E	714	684	11.29
21	E	249	239	0.11
21	E	249	239	0.11
22	E	206	197	0.02
22	E	206	197	0.02

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.600
C2	0.000	1.636	-0.278
C3	1.416	-0.818	-0.278
C4	-1.416	-0.818	-0.278
H5	0.000	1.525	-1.372
H6	-0.886	2.210	0.020
H7	0.886	2.210	0.020
H8	1.321	-0.763	-1.372
H9	2.357	-0.338	0.020
H10	1.471	-1.872	0.020
H11	-1.321	-0.763	-1.372
H12	-1.471	-1.872	0.020
H13	-2.357	-0.338	0.020

	P1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13
P1		1.8565	1.8565	1.8565	2.4931	2.4507	2.4507	2.4931	2.4507	2.4507	2.4931	2.4507	2.4507
C2	1.8565		2.8328	2.8328	1.0993	1.0971	1.0971	2.9481	3.0886	3.8154	2.9481	3.8154	3.0886
C3	1.8565	2.8328		2.8328	2.9481	3.8154	3.0886	1.0993	1.0971	1.0971	2.9481	3.0886	3.8154
C4	1.8565	2.8328	2.8328		2.9481	3.0886	3.8154	2.9481	3.8154	3.0886	1.0993	1.0971	1.0971
H5	2.4931	1.0993	2.9481	2.9481		1.7865	1.7865	2.6415	3.3113	3.9552	2.6415	3.9552	3.3113
H6	2.4507	1.0971	3.8154	3.0886	1.7865		1.7712	3.9552	4.1241	4.7138	3.3113	4.1241	2.9426
H7	2.4507	1.0971	3.0886	3.8154	1.7865	1.7712		3.3113	2.9426	4.1241	3.9552	4.7138	4.1241
H8	2.4931	2.9481	1.0993	2.9481	2.6415	3.9552	3.3113		1.7865	1.7865	2.6415	3.3113	3.9552
H9	2.4507	3.0886	1.0971	3.8154	3.3113	4.1241	2.9426	1.7865		1.7712	3.9552	4.1241	4.7138
H10	2.4507	3.8154	1.0971	3.0886	3.9552	4.7138	4.1241	1.7865	1.7712		3.3113	2.9426	4.1241
H11	2.4931	2.9481	2.9481	1.0993	2.6415	3.3113	3.9552	2.6415	3.9552	3.3113		1.7865	1.7865
H12	2.4507	3.8154	3.0886	1.0971	3.9552	4.1241	4.7138	3.3113	4.1241	2.9426	1.7865		1.7712
H13	2.4507	3.0886	3.8154	1.0971	3.3113	2.9426	4.1241	3.9552	4.7138	4.1241	1.7865	1.7712

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H5	112.474	P1	C2	H6	109.437
P1	C2	H7	109.437	P1	C3	H8	112.474
P1	C3	H9	109.437	P1	C3	H10	109.437
P1	C4	H11	112.474	P1	C4	H12	109.437
P1	C4	H13	109.437	C2	P1	C3	99.448
C2	P1	C4	99.448	C3	P1	C4	99.448
H5	C2	H6	108.861	H5	C2	H7	108.861
H6	C2	H7	107.650	H8	C3	H9	108.861
H8	C3	H10	108.861	H9	C3	H10	107.650
H11	C4	H12	108.861	H11	C4	H13	108.861
H12	C4	H13	107.650

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	0.328
2	C	0.452
3	C	0.452
4	C	0.452
5	H	-0.175
6	H	-0.193
7	H	-0.193
8	H	-0.175
9	H	-0.193
10	H	-0.193
11	H	-0.175
12	H	-0.193
13	H	-0.193

	x	y	z
x	10.585	0.000	0.000
y	0.000	10.587	-0.001
z	0.000	-0.001	9.424

<r²>	123.548
(<r²>)^1/2	11.115

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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