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	hartrees
Energy at 0K	-421.702722
Energy at 298.15K	-421.710430
HF Energy	-421.702722
Nuclear repulsion energy	111.063525

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3200	3029	11.71
2	A'	3193	3022	23.88
3	A'	3087	2922	19.74
4	A'	2258	2138	150.91
5	A'	1531	1449	8.19
6	A'	1529	1448	21.99
7	A'	1392	1317	2.91
8	A'	1045	989	34.67
9	A'	1015	961	50.72
10	A'	730	691	3.71
11	A'	643	608	0.74
12	A'	246	233	0.09
13	A'	177	168	0.26
14	A"	3200	3029	4.47
15	A"	3193	3023	1.73
16	A"	3089	2924	20.05
17	A"	1521	1440	17.82
18	A"	1518	1437	0.09
19	A"	1374	1301	5.71
20	A"	1042	986	24.91
21	A"	885	838	1.04
22	A"	755	715	0.00
23	A"	698	660	8.62
24	A"	166	157	0.04

Atom	x (Å)	y (Å)	z (Å)
P1	-0.039	-0.684	0.000
H2	1.386	-0.953	0.000
C3	-0.039	0.546	1.452
C4	-0.039	0.546	-1.452
H5	-1.035	0.987	1.535
H6	-1.035	0.987	-1.535
H7	0.173	0.005	2.376
H8	0.173	0.005	-2.376
H9	0.697	1.342	1.322
H10	0.697	1.342	-1.322

	P1	H2	C3	C4	H5	H6	H7	H8	H9	H10
P1		1.4502	1.9029	1.9029	2.4778	2.4778	2.4829	2.4829	2.5290	2.5290
H2	1.4502		2.5271	2.5271	3.4611	3.4611	2.8342	2.8342	2.7369	2.7369
C3	1.9029	2.5271		2.9040	1.0919	3.1793	1.0917	3.8719	1.0924	2.9784
C4	1.9029	2.5271	2.9040		3.1793	1.0919	3.8719	1.0917	2.9784	1.0924
H5	2.4778	3.4611	1.0919	3.1793		3.0702	1.7695	4.2096	1.7806	3.3597
H6	2.4778	3.4611	3.1793	1.0919	3.0702		4.2096	1.7695	3.3597	1.7806
H7	2.4829	2.8342	1.0917	3.8719	1.7695	4.2096		4.7520	1.7817	3.9671
H8	2.4829	2.8342	3.8719	1.0917	4.2096	1.7695	4.7520		3.9671	1.7817
H9	2.5290	2.7369	1.0924	2.9784	1.7806	3.3597	1.7817	3.9671		2.6438
H10	2.5290	2.7369	2.9784	1.0924	3.3597	1.7806	3.9671	1.7817	2.6438

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C3	H5	108.611	P1	C3	H7	108.988
P1	C3	H9	112.360	P1	C4	H6	108.611
P1	C4	H8	108.988	P1	C4	H10	112.360
H2	P1	C3	96.885	H2	P1	C4	96.885
C3	P1	C4	99.462	H5	C3	H7	108.258
H5	C3	H9	109.208	H6	C4	H8	108.258
H6	C4	H10	109.208	H7	C3	H9	109.329
H8	C4	H10	109.329

All results from a given calculation for CH₃PHCH₃ (dimethylphosphine)

using model chemistry: mPW1PW91/6-31G

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	0.373
2	H	-0.015
3	C	-0.758
4	C	-0.758
5	H	0.195
6	H	0.195
7	H	0.196
8	H	0.196
9	H	0.188
10	H	0.188

	x	y	z	Total
	0.630	1.489	0.000	1.617
CHELPG
AIM
ESP

	x	y	z
x	5.806	-0.435	0.000
y	-0.435	6.118	0.000
z	0.000	0.000	7.314

<r²>	84.764
(<r²>)^1/2	9.207

All results from a given calculation for CH3PHCH3 (dimethylphosphine)

using model chemistry: mPW1PW91/6-31G

States and conformations

All results from a given calculation for CH₃PHCH₃ (dimethylphosphine)