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	hartrees
Energy at 0K	-421.497812
Energy at 298.15K	-421.505392
HF Energy	-421.497812
Nuclear repulsion energy	111.745224

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3070	3052	11.37
2	A'	3061	3042	22.40
3	A'	2969	2950	19.19
4	A'	2286	2272	83.13
5	A'	1394	1386	8.86
6	A'	1391	1382	4.38
7	A'	1245	1237	1.12
8	A'	962	956	21.06
9	A'	916	911	22.35
10	A'	692	688	0.66
11	A'	632	628	2.05
12	A'	245	244	0.19
13	A'	186	184	0.19
14	A"	3071	3052	5.58
15	A"	3063	3045	0.02
16	A"	2971	2953	17.40
17	A"	1382	1374	7.45
18	A"	1379	1370	1.81
19	A"	1227	1219	0.51
20	A"	973	967	19.47
21	A"	785	781	0.42
22	A"	696	692	6.43
23	A"	672	668	8.69
24	A"	172	171	0.01

Atom	x (Å)	y (Å)	z (Å)
P1	-0.038	-0.675	0.000
H2	1.387	-0.928	0.000
C3	-0.038	0.535	1.435
C4	-0.038	0.535	-1.435
H5	-1.043	0.989	1.515
H6	-1.043	0.989	-1.515
H7	0.157	-0.012	2.375
H8	0.157	-0.012	-2.375
H9	0.710	1.342	1.324
H10	0.710	1.342	-1.324

	P1	H2	C3	C4	H5	H6	H7	H8	H9	H10
P1		1.4475	1.8771	1.8771	2.4652	2.4652	2.4737	2.4737	2.5260	2.5260
H2	1.4475		2.4959	2.4959	3.4464	3.4464	2.8268	2.8268	2.7130	2.7130
C3	1.8771	2.4959		2.8695	1.1059	3.1495	1.1053	3.8538	1.1058	2.9696
C4	1.8771	2.4959	2.8695		3.1495	1.1059	3.8538	1.1053	2.9696	1.1058
H5	2.4652	3.4464	1.1059	3.1495		3.0306	1.7842	4.1927	1.7986	3.3552
H6	2.4652	3.4464	3.1495	1.1059	3.0306		4.1927	1.7842	3.3552	1.7986
H7	2.4737	2.8268	1.1053	3.8538	1.7842	4.1927		4.7500	1.8009	3.9771
H8	2.4737	2.8268	3.8538	1.1053	4.1927	1.7842	4.7500		3.9771	1.8009
H9	2.5260	2.7130	1.1058	2.9696	1.7986	3.3552	1.8009	3.9771		2.6471
H10	2.5260	2.7130	2.9696	1.1058	3.3552	1.7986	3.9771	1.8009	2.6471

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C3	H5	108.693	P1	C3	H7	109.333
P1	C3	H9	113.178	P1	C4	H6	108.693
P1	C4	H8	109.333	P1	C4	H10	113.178
H2	P1	C3	96.451	H2	P1	C4	96.451
C3	P1	C4	99.692	H5	C3	H7	107.592
H5	C3	H9	108.820	H6	C4	H8	107.592
H6	C4	H10	108.820	H7	C3	H9	109.073
H8	C4	H10	109.073

All results from a given calculation for CH₃PHCH₃ (dimethylphosphine)

using model chemistry: PBEPBEultrafine/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	-0.027
2	H	0.362
3	C	0.552
4	C	0.552
5	H	-0.195
6	H	-0.195
7	H	-0.280
8	H	-0.280
9	H	-0.245
10	H	-0.245

	x	y	z	Total
	0.403	1.209	0.000	1.274
CHELPG
AIM
ESP

	x	y	z
x	7.650	-0.061	0.000
y	-0.061	8.612	0.000
z	0.000	0.000	9.731

<r²>	84.053
(<r²>)^1/2	9.168

All results from a given calculation for CH3PHCH3 (dimethylphosphine)

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃PHCH₃ (dimethylphosphine)