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	hartrees
Energy at 0K	-461.184520
Energy at 298.15K	-461.194176
HF Energy	-461.184520
Nuclear repulsion energy	176.545937

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3090	2989	38.68
2	A₁	3015	2917	35.60
3	A₁	1482	1434	9.63
4	A₁	1335	1291	4.21
5	A₁	971	940	22.94
6	A₁	636	616	0.55
7	A₁	289	280	0.63
8	A₂	3104	3003	0.00
9	A₂	1459	1411	0.00
10	A₂	793	767	0.00
11	A₂	183	177	0.00
12	E	3104	3003	14.56
12	E	3104	3003	14.56
13	E	3089	2989	2.71
13	E	3089	2989	2.71
14	E	3016	2918	18.21
14	E	3016	2918	18.21
15	E	1473	1425	8.90
15	E	1473	1425	8.90
16	E	1464	1416	3.97
16	E	1464	1416	3.97
17	E	1312	1270	3.12
17	E	1312	1270	3.12
18	E	958	927	19.19
18	E	958	927	19.19
19	E	841	814	0.20
19	E	841	814	0.20
20	E	693	671	13.58
20	E	693	671	13.58
21	E	247	239	0.15
21	E	247	239	0.15
22	E	204	197	0.00
22	E	204	197	0.00

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.599
C2	0.000	1.639	-0.278
C3	1.419	-0.819	-0.278
C4	-1.419	-0.819	-0.278
H5	0.000	1.529	-1.365
H6	-0.880	2.209	0.019
H7	0.880	2.209	0.019
H8	1.324	-0.765	-1.365
H9	2.353	-0.342	0.019
H10	1.473	-1.867	0.019
H11	-1.324	-0.765	-1.365
H12	-1.473	-1.867	0.019
H13	-2.353	-0.342	0.019

	P1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13
P1		1.8585	1.8585	1.8585	2.4886	2.4475	2.4475	2.4886	2.4475	2.4475	2.4886	2.4475	2.4475
C2	1.8585		2.8387	2.8387	1.0922	1.0901	1.0901	2.9517	3.0903	3.8142	2.9517	3.8142	3.0903
C3	1.8585	2.8387		2.8387	2.9517	3.8142	3.0903	1.0922	1.0901	1.0901	2.9517	3.0903	3.8142
C4	1.8585	2.8387	2.8387		2.9517	3.0903	3.8142	2.9517	3.8142	3.0903	1.0922	1.0901	1.0901
H5	2.4886	1.0922	2.9517	2.9517		1.7753	1.7753	2.6490	3.3097	3.9521	2.6490	3.9521	3.3097
H6	2.4475	1.0901	3.8142	3.0903	1.7753		1.7609	3.9521	4.1187	4.7064	3.3097	4.1187	2.9456
H7	2.4475	1.0901	3.0903	3.8142	1.7753	1.7609		3.3097	2.9456	4.1187	3.9521	4.7064	4.1187
H8	2.4886	2.9517	1.0922	2.9517	2.6490	3.9521	3.3097		1.7753	1.7753	2.6490	3.3097	3.9521
H9	2.4475	3.0903	1.0901	3.8142	3.3097	4.1187	2.9456	1.7753		1.7609	3.9521	4.1187	4.7064
H10	2.4475	3.8142	1.0901	3.0903	3.9521	4.7064	4.1187	1.7753	1.7609		3.3097	2.9456	4.1187
H11	2.4886	2.9517	2.9517	1.0922	2.6490	3.3097	3.9521	2.6490	3.9521	3.3097		1.7753	1.7753
H12	2.4475	3.8142	3.0903	1.0901	3.9521	4.1187	4.7064	3.3097	4.1187	2.9456	1.7753		1.7609
H13	2.4475	3.0903	3.8142	1.0901	3.3097	2.9456	4.1187	3.9521	4.7064	4.1187	1.7753	1.7609

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H5	112.382	P1	C2	H6	109.430
P1	C2	H7	109.430	P1	C3	H8	112.382
P1	C3	H9	109.430	P1	C3	H10	109.430
P1	C4	H11	112.382	P1	C4	H12	109.430
P1	C4	H13	109.430	C2	P1	C3	99.580
C2	P1	C4	99.580	C3	P1	C4	99.580
H5	C2	H6	108.875	H5	C2	H7	108.875
H6	C2	H7	107.738	H8	C3	H9	108.875
H8	C3	H10	108.875	H9	C3	H10	107.738
H11	C4	H12	108.875	H11	C4	H13	108.875
H12	C4	H13	107.738

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

using model chemistry: B3LYPultrafine/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	0.328
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

	x	y	z
x	10.706	0.000	0.000
y	0.000	10.706	-0.000
z	0.000	-0.000	9.573

<r²>	123.859
(<r²>)^1/2	11.129

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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