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	hartrees
Energy at 0K	-461.113653
Energy at 298.15K	-461.123259
HF Energy	-461.113653
Nuclear repulsion energy	175.387136

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3104	3011	40.03
2	A₁	3016	2926	26.52
3	A₁	1454	1411	7.34
4	A₁	1312	1273	2.75
5	A₁	961	932	25.11
6	A₁	634	615	0.14
7	A₁	295	286	0.20
8	A₂	3116	3023	0.00
9	A₂	1429	1386	0.00
10	A₂	779	756	0.00
11	A₂	176	171	0.00
12	E	3117	3023	14.93
12	E	3117	3023	14.93
13	E	3104	3011	2.97
13	E	3104	3011	2.97
14	E	3017	2927	20.45
14	E	3017	2927	20.45
15	E	1445	1402	7.78
15	E	1445	1402	7.79
16	E	1434	1391	4.32
16	E	1434	1391	4.32
17	E	1285	1247	0.74
17	E	1285	1247	0.74
18	E	944	916	21.25
18	E	944	916	21.25
19	E	827	802	0.80
19	E	827	802	0.80
20	E	689	669	13.59
20	E	689	669	13.60
21	E	248	241	0.14
21	E	248	241	0.14
22	E	204	198	0.02
22	E	204	198	0.02

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.607
C2	0.000	1.645	-0.282
C3	1.424	-0.822	-0.282
C4	-1.424	-0.822	-0.282
H5	0.000	1.533	-1.380
H6	-0.890	2.222	0.018
H7	0.890	2.222	0.018
H8	1.328	-0.767	-1.380
H9	2.369	-0.341	0.018
H10	1.479	-1.881	0.018
H11	-1.328	-0.767	-1.380
H12	-1.479	-1.881	0.018
H13	-2.369	-0.341	0.018

	P1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13
P1		1.8696	1.8696	1.8696	2.5102	2.4650	2.4650	2.5102	2.4650	2.4650	2.5102	2.4650	2.4650
C2	1.8696		2.8486	2.8486	1.1039	1.1020	1.1020	2.9637	3.1053	3.8355	2.9637	3.8355	3.1053
C3	1.8696	2.8486		2.8486	2.9637	3.8355	3.1053	1.1039	1.1020	1.1020	2.9637	3.1053	3.8355
C4	1.8696	2.8486	2.8486		2.9637	3.1053	3.8355	2.9637	3.8355	3.1053	1.1039	1.1020	1.1020
H5	2.5102	1.1039	2.9637	2.9637		1.7942	1.7942	2.6556	3.3282	3.9751	2.6556	3.9751	3.3282
H6	2.4650	1.1020	3.8355	3.1053	1.7942		1.7792	3.9751	4.1455	4.7381	3.3282	4.1455	2.9589
H7	2.4650	1.1020	3.1053	3.8355	1.7942	1.7792		3.3282	2.9589	4.1455	3.9751	4.7381	4.1455
H8	2.5102	2.9637	1.1039	2.9637	2.6556	3.9751	3.3282		1.7942	1.7942	2.6556	3.3282	3.9751
H9	2.4650	3.1053	1.1020	3.8355	3.3282	4.1455	2.9589	1.7942		1.7792	3.9751	4.1455	4.7381
H10	2.4650	3.8355	1.1020	3.1053	3.9751	4.7381	4.1455	1.7942	1.7792		3.3282	2.9589	4.1455
H11	2.5102	2.9637	2.9637	1.1039	2.6556	3.3282	3.9751	2.6556	3.9751	3.3282		1.7942	1.7942
H12	2.4650	3.8355	3.1053	1.1020	3.9751	4.1455	4.7381	3.3282	4.1455	2.9589	1.7942		1.7792
H13	2.4650	3.1053	3.8355	1.1020	3.3282	2.9589	4.1455	3.9751	4.7381	4.1455	1.7942	1.7792

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H5	112.608	P1	C2	H6	109.365
P1	C2	H7	109.365	P1	C3	H8	112.608
P1	C3	H9	109.365	P1	C3	H10	109.365
P1	C4	H11	112.608	P1	C4	H12	109.365
P1	C4	H13	109.365	C2	P1	C3	99.247
C2	P1	C4	99.247	C3	P1	C4	99.247
H5	C2	H6	108.857	H5	C2	H7	108.857
H6	C2	H7	107.665	H8	C3	H9	108.857
H8	C3	H10	108.857	H9	C3	H10	107.665
H11	C4	H12	108.857	H11	C4	H13	108.857
H12	C4	H13	107.665

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

using model chemistry: B3LYP/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	0.125
2	C	-0.153
3	C	-0.153
4	C	-0.153
5	H	0.031
6	H	0.040
7	H	0.040
8	H	0.031
9	H	0.040
10	H	0.040
11	H	0.031
12	H	0.040
13	H	0.040

<r²>	124.634
(<r²>)^1/2	11.164

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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