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	hartrees
Energy at 0K	-421.546784
Energy at 298.15K	-421.554494
HF Energy	-421.400269
Nuclear repulsion energy	112.270706

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3145	3145	13.39
2	A'	3138	3138	24.90
3	A'	3049	3049	18.45
4	A'	2381	2381	88.27
5	A'	1459	1459	10.32
6	A'	1457	1457	2.21
7	A'	1310	1310	1.13
8	A'	1005	1005	23.49
9	A'	958	958	22.95
10	A'	716	716	1.52
11	A'	654	654	2.49
12	A'	251	251	0.30
13	A'	192	192	0.10
14	A"	3146	3146	7.44
15	A"	3139	3139	0.07
16	A"	3051	3051	18.66
17	A"	1449	1449	5.58
18	A"	1444	1444	2.66
19	A"	1293	1293	0.30
20	A"	1021	1021	22.32
21	A"	825	825	0.29
22	A"	721	721	3.04
23	A"	699	699	11.52
24	A"	175	175	0.00

Atom	x (Å)	y (Å)	z (Å)
P1	-0.038	-0.673	0.000
H2	1.368	-0.939	0.000
C3	-0.038	0.534	1.429
C4	-0.038	0.534	-1.429
H5	-1.033	0.995	1.501
H6	-1.033	0.995	-1.501
H7	0.149	-0.007	2.366
H8	0.149	-0.007	-2.366
H9	0.713	1.328	1.317
H10	0.713	1.328	-1.317

	P1	H2	C3	C4	H5	H6	H7	H8	H9	H10
P1		1.4309	1.8708	1.8708	2.4554	2.4554	2.4653	2.4653	2.5105	2.5105
H2	1.4309		2.4879	2.4879	3.4293	3.4293	2.8204	2.8204	2.7022	2.7022
C3	1.8708	2.4879		2.8577	1.0987	3.1287	1.0981	3.8379	1.0983	2.9553
C4	1.8708	2.4879	2.8577		3.1287	1.0987	3.8379	1.0981	2.9553	1.0983
H5	2.4554	3.4293	1.0987	3.1287		3.0029	1.7741	4.1663	1.7866	3.3319
H6	2.4554	3.4293	3.1287	1.0987	3.0029		4.1663	1.7741	3.3319	1.7866
H7	2.4653	2.8204	1.0981	3.8379	1.7741	4.1663		4.7322	1.7889	3.9579
H8	2.4653	2.8204	3.8379	1.0981	4.1663	1.7741	4.7322		3.9579	1.7889
H9	2.5105	2.7022	1.0983	2.9553	1.7866	3.3319	1.7889	3.9579		2.6340
H10	2.5105	2.7022	2.9553	1.0983	3.3319	1.7866	3.9579	1.7889	2.6340

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C3	H5	108.755	P1	C3	H7	109.503
P1	C3	H9	112.861	P1	C4	H6	108.755
P1	C4	H8	109.503	P1	C4	H10	112.861
H2	P1	C3	96.889	H2	P1	C4	96.889
C3	P1	C4	99.595	H5	C3	H7	107.715
H5	C3	H9	108.815	H6	C4	H8	107.715
H6	C4	H10	108.815	H7	C3	H9	109.060
H8	C4	H10	109.060

All results from a given calculation for CH₃PHCH₃ (dimethylphosphine)

using model chemistry: B2PLYP/aug-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	0.140
2	H	0.265
3	C	0.583
4	C	0.583
5	H	-0.219
6	H	-0.219
7	H	-0.293
8	H	-0.293
9	H	-0.273
10	H	-0.273

	x	y	z	Total
	0.433	1.184	0.000	1.261
CHELPG
AIM
ESP

	x	y	z
x	7.354	-0.087	-0.001
y	-0.087	8.236	-0.002
z	-0.001	-0.002	9.315

<r²>	83.616
(<r²>)^1/2	9.144

All results from a given calculation for CH3PHCH3 (dimethylphosphine)

using model chemistry: B2PLYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃PHCH₃ (dimethylphosphine)