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	hartrees
Energy at 0K	-419.460531
Energy at 298.15K	-419.468383
HF Energy	-419.460531
Nuclear repulsion energy	113.066104

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3145	3018	12.73
2	A'	3141	3015	16.10
3	A'	3055	2933	13.80
4	A'	2416	2319	88.67
5	A'	1545	1483	8.36
6	A'	1541	1479	20.13
7	A'	1400	1343	6.25
8	A'	1061	1018	43.11
9	A'	1015	974	45.78
10	A'	757	726	0.76
11	A'	683	656	1.45
12	A'	262	252	0.10
13	A'	198	190	0.30
14	A"	3145	3019	3.70
15	A"	3141	3015	0.38
16	A"	3058	2935	13.21
17	A"	1532	1471	17.83
18	A"	1529	1467	0.03
19	A"	1384	1328	12.63
20	A"	1070	1027	27.26
21	A"	874	839	2.87
22	A"	768	737	1.32
23	A"	729	700	13.90
24	A"	190	182	0.05

Atom	x (Å)	y (Å)	z (Å)
P1	-0.038	-0.670	0.000
H2	1.365	-0.907	0.000
C3	-0.038	0.529	1.414
C4	-0.038	0.529	-1.414
H5	-1.035	0.977	1.507
H6	-1.035	0.977	-1.507
H7	0.174	-0.005	2.348
H8	0.174	-0.005	-2.348
H9	0.697	1.332	1.289
H10	0.697	1.332	-1.289

	P1	H2	C3	C4	H5	H6	H7	H8	H9	H10
P1		1.4234	1.8545	1.8545	2.4453	2.4453	2.4495	2.4495	2.4925	2.4925
H2	1.4234		2.4562	2.4562	3.4035	3.4035	2.7826	2.7826	2.6684	2.6684
C3	1.8545	2.4562		2.8287	1.0970	3.1193	1.0966	3.8060	1.0964	2.9142
C4	1.8545	2.4562	2.8287		3.1193	1.0970	3.8060	1.0966	2.9142	1.0964
H5	2.4453	3.4035	1.0970	3.1193		3.0143	1.7709	4.1582	1.7823	3.3084
H6	2.4453	3.4035	3.1193	1.0970	3.0143		4.1582	1.7709	3.3084	1.7823
H7	2.4495	2.7826	1.0966	3.8060	1.7709	4.1582		4.6958	1.7846	3.9099
H8	2.4495	2.7826	3.8060	1.0966	4.1582	1.7709	4.6958		3.9099	1.7846
H9	2.4925	2.6684	1.0964	2.9142	1.7823	3.3084	1.7846	3.9099		2.5774
H10	2.4925	2.6684	2.9142	1.0964	3.3084	1.7823	3.9099	1.7846	2.5774

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C3	H5	109.183	P1	C3	H7	109.504
P1	C3	H9	112.727	P1	C4	H6	109.183
P1	C4	H8	109.504	P1	C4	H10	112.727
H2	P1	C3	96.171	H2	P1	C4	96.171
C3	P1	C4	99.397	H5	C3	H7	107.666
H5	C3	H9	108.698	H6	C4	H8	107.666
H6	C4	H10	108.698	H7	C3	H9	108.932
H8	C4	H10	108.932

All results from a given calculation for CH₃PHCH₃ (dimethylphosphine)

using model chemistry: PBE1PBE/3-21G*

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	0.344
2	H	0.036
3	C	-0.877
4	C	-0.877
5	H	0.228
6	H	0.228
7	H	0.233
8	H	0.233
9	H	0.225
10	H	0.225

	x	y	z	Total
	0.487	1.331	0.000	1.418
CHELPG
AIM
ESP

	x	y	z
x	5.504	-0.382	0.000
y	-0.382	5.713	0.000
z	0.000	0.000	6.813

<r²>	82.006
(<r²>)^1/2	9.056

All results from a given calculation for CH3PHCH3 (dimethylphosphine)

using model chemistry: PBE1PBE/3-21G*

States and conformations

All results from a given calculation for CH₃PHCH₃ (dimethylphosphine)