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	hartrees
Energy at 0K	-421.538078
Energy at 298.15K	-421.545687
HF Energy	-421.538078
Nuclear repulsion energy	112.411318

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3054	3035	9.83
2	A'	3047	3027	20.41
3	A'	2967	2948	18.50
4	A'	2284	2269	79.87
5	A'	1422	1412	8.52
6	A'	1421	1412	5.87
7	A'	1269	1261	1.57
8	A'	972	966	21.92
9	A'	927	921	23.98
10	A'	693	689	0.85
11	A'	636	632	2.41
12	A'	242	240	0.15
13	A'	184	183	0.19
14	A"	3055	3036	4.23
15	A"	3049	3030	0.00
16	A"	2970	2951	15.92
17	A"	1413	1404	7.26
18	A"	1408	1399	2.59
19	A"	1254	1245	1.16
20	A"	986	980	21.42
21	A"	797	792	0.46
22	A"	702	698	4.94
23	A"	681	677	11.66
24	A"	176	175	0.00

Atom	x (Å)	y (Å)	z (Å)
P1	-0.038	-0.667	0.000
H2	1.374	-0.927	0.000
C3	-0.038	0.530	1.431
C4	-0.038	0.530	-1.431
H5	-1.038	0.976	1.518
H6	-1.038	0.976	-1.518
H7	0.163	-0.020	2.360
H8	0.163	-0.020	-2.360
H9	0.702	1.334	1.322
H10	0.702	1.334	-1.322

	P1	H2	C3	C4	H5	H6	H7	H8	H9	H10
P1		1.4359	1.8657	1.8657	2.4503	2.4503	2.4557	2.4557	2.5096	2.5096
H2	1.4359		2.4830	2.4830	3.4271	3.4271	2.8037	2.8037	2.7039	2.7039
C3	1.8657	2.4830		2.8625	1.0984	3.1462	1.0979	3.8364	1.0983	2.9620
C4	1.8657	2.4830	2.8625		3.1462	1.0984	3.8364	1.0979	2.9620	1.0983
H5	2.4503	3.4271	1.0984	3.1462		3.0366	1.7728	4.1806	1.7873	3.3499
H6	2.4503	3.4271	3.1462	1.0984	3.0366		4.1806	1.7728	3.3499	1.7873
H7	2.4557	2.8037	1.0979	3.8364	1.7728	4.1806		4.7205	1.7890	3.9597
H8	2.4557	2.8037	3.8364	1.0979	4.1806	1.7728	4.7205		3.9597	1.7890
H9	2.5096	2.7039	1.0983	2.9620	1.7873	3.3499	1.7890	3.9597		2.6435
H10	2.5096	2.7039	2.9620	1.0983	3.3499	1.7873	3.9597	1.7890	2.6435

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C3	H5	108.741	P1	C3	H7	109.158
P1	C3	H9	113.149	P1	C4	H6	108.741
P1	C4	H8	109.158	P1	C4	H10	113.149
H2	P1	C3	96.677	H2	P1	C4	96.677
C3	P1	C4	100.199	H5	C3	H7	107.643
H5	C3	H9	108.905	H6	C4	H8	107.643
H6	C4	H10	108.905	H7	C3	H9	109.099
H8	C4	H10	109.099

All results from a given calculation for CH₃PHCH₃ (dimethylphosphine)

using model chemistry: PBEPBE/aug-cc-pVTZ

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	0.018
2	H	0.036
3	C	-0.568
4	C	-0.568
5	H	0.192
6	H	0.192
7	H	0.164
8	H	0.164
9	H	0.185
10	H	0.185

	x	y	z	Total
	0.399	1.227	0.000	1.290
CHELPG
AIM
ESP

	x	y	z
x	7.603	-0.047	0.000
y	-0.047	8.583	0.000
z	0.000	0.000	9.674

<r²>	83.322
(<r²>)^1/2	9.128

All results from a given calculation for CH3PHCH3 (dimethylphosphine)

using model chemistry: PBEPBE/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃PHCH₃ (dimethylphosphine)