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	hartrees
Energy at 0K	-421.542012
Energy at 298.15K	-421.549738
HF Energy	-421.542012
Nuclear repulsion energy	112.610906

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3163	3041	7.68
2	A'	3156	3035	16.40
3	A'	3055	2938	15.35
4	A'	2370	2279	90.88
5	A'	1447	1391	2.91
6	A'	1446	1390	12.98
7	A'	1300	1250	1.18
8	A'	1000	962	27.29
9	A'	952	915	28.96
10	A'	719	691	0.69
11	A'	667	641	1.50
12	A'	252	242	0.09
13	A'	195	187	0.23
14	A"	3164	3042	3.10
15	A"	3158	3037	0.01
16	A"	3057	2940	16.20
17	A"	1437	1382	8.38
18	A"	1432	1377	2.57
19	A"	1283	1234	0.95
20	A"	1017	978	25.28
21	A"	816	785	1.18
22	A"	731	703	10.66
23	A"	705	678	6.72
24	A"	185	178	0.03

Atom	x (Å)	y (Å)	z (Å)
P1	-0.038	-0.666	0.000
H2	1.372	-0.933	0.000
C3	-0.038	0.528	1.426
C4	-0.038	0.528	-1.426
H5	-1.039	0.978	1.511
H6	-1.039	0.978	-1.511
H7	0.160	-0.022	2.358
H8	0.160	-0.022	-2.358
H9	0.705	1.333	1.319
H10	0.705	1.333	-1.319

	P1	H2	C3	C4	H5	H6	H7	H8	H9	H10
P1		1.4354	1.8594	1.8594	2.4470	2.4470	2.4521	2.4521	2.5074	2.5074
H2	1.4354		2.4812	2.4812	3.4280	3.4280	2.8035	2.8035	2.7056	2.7056
C3	1.8594	2.4812		2.8511	1.1010	3.1352	1.1004	3.8283	1.1008	2.9550
C4	1.8594	2.4812	2.8511		3.1352	1.1010	3.8283	1.1004	2.9550	1.1008
H5	2.4470	3.4280	1.1010	3.1352		3.0224	1.7760	4.1721	1.7907	3.3434
H6	2.4470	3.4280	3.1352	1.1010	3.0224		4.1721	1.7760	3.3434	1.7907
H7	2.4521	2.8035	1.1004	3.8283	1.7760	4.1721		4.7157	1.7928	3.9562
H8	2.4521	2.8035	3.8283	1.1004	4.1721	1.7760	4.7157		3.9562	1.7928
H9	2.5074	2.7056	1.1008	2.9550	1.7907	3.3434	1.7928	3.9562		2.6375
H10	2.5074	2.7056	2.9550	1.1008	3.3434	1.7907	3.9562	1.7928	2.6375

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C3	H5	108.776	P1	C3	H7	109.176
P1	C3	H9	113.276	P1	C4	H6	108.776
P1	C4	H8	109.176	P1	C4	H10	113.276
H2	P1	C3	96.868	H2	P1	C4	96.868
C3	P1	C4	100.111	H5	C3	H7	107.556
H5	C3	H9	108.833	H6	C4	H8	107.556
H6	C4	H10	108.833	H7	C3	H9	109.067
H8	C4	H10	109.067

All results from a given calculation for CH₃PHCH₃ (dimethylphosphine)

using model chemistry: PBE1PBE/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	0.068
2	H	0.001
3	C	-0.245
4	C	-0.245
5	H	0.072
6	H	0.072
7	H	0.073
8	H	0.073
9	H	0.065
10	H	0.065

	x	y	z	Total
	0.420	1.202	0.000	1.273
CHELPG
AIM
ESP

	x	y	z
x	6.178	-0.400	0.000
y	-0.400	6.522	0.000
z	0.000	0.000	7.857

<r²>	82.655
(<r²>)^1/2	9.091

All results from a given calculation for CH3PHCH3 (dimethylphosphine)

using model chemistry: PBE1PBE/cc-pVDZ

States and conformations

All results from a given calculation for CH₃PHCH₃ (dimethylphosphine)