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	hartrees
Energy at 0K	-421.538095
Energy at 298.15K	-421.545719
HF Energy	-421.538095
Nuclear repulsion energy	112.415133

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3054	3020	10.01
2	A'	3047	3013	20.28
3	A'	2967	2934	18.36
4	A'	2291	2265	80.08
5	A'	1422	1407	8.30
6	A'	1421	1406	6.09
7	A'	1270	1256	1.55
8	A'	973	962	22.19
9	A'	929	919	23.64
10	A'	695	687	0.85
11	A'	637	630	2.50
12	A'	246	244	0.18
13	A'	184	182	0.17
14	A"	3055	3021	4.27
15	A"	3049	3015	0.02
16	A"	2970	2936	15.89
17	A"	1413	1398	7.28
18	A"	1408	1393	2.54
19	A"	1254	1240	1.17
20	A"	986	975	21.30
21	A"	798	789	0.52
22	A"	702	694	4.58
23	A"	681	673	11.93
24	A"	180	178	0.00

Atom	x (Å)	y (Å)	z (Å)
P1	-0.038	-0.668	0.000
H2	1.374	-0.927	0.000
C3	-0.038	0.530	1.430
C4	-0.038	0.530	-1.430
H5	-1.038	0.976	1.517
H6	-1.038	0.976	-1.517
H7	0.164	-0.018	2.360
H8	0.164	-0.018	-2.360
H9	0.702	1.334	1.319
H10	0.702	1.334	-1.319

	P1	H2	C3	C4	H5	H6	H7	H8	H9	H10
P1		1.4360	1.8659	1.8659	2.4503	2.4503	2.4564	2.4564	2.5089	2.5089
H2	1.4360		2.4830	2.4830	3.4269	3.4269	2.8041	2.8041	2.7028	2.7028
C3	1.8659	2.4830		2.8609	1.0984	3.1442	1.0979	3.8353	1.0982	2.9583
C4	1.8659	2.4830	2.8609		3.1442	1.0984	3.8353	1.0979	2.9583	1.0982
H5	2.4503	3.4269	1.0984	3.1442		3.0339	1.7730	4.1791	1.7873	3.3461
H6	2.4503	3.4269	3.1442	1.0984	3.0339		4.1791	1.7730	3.3461	1.7873
H7	2.4564	2.8041	1.0979	3.8353	1.7730	4.1791		4.7203	1.7892	3.9561
H8	2.4564	2.8041	3.8353	1.0979	4.1791	1.7730	4.7203		3.9561	1.7892
H9	2.5089	2.7028	1.0982	2.9583	1.7873	3.3461	1.7892	3.9561		2.6375
H10	2.5089	2.7028	2.9583	1.0982	3.3461	1.7873	3.9561	1.7892	2.6375

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C3	H5	108.728	P1	C3	H7	109.197
P1	C3	H9	113.084	P1	C4	H6	108.728
P1	C4	H8	109.197	P1	C4	H10	113.084
H2	P1	C3	96.660	H2	P1	C4	96.660
C3	P1	C4	100.104	H5	C3	H7	107.662
H5	C3	H9	108.913	H6	C4	H8	107.662
H6	C4	H10	108.913	H7	C3	H9	109.114
H8	C4	H10	109.114

All results from a given calculation for CH₃PHCH₃ (dimethylphosphine)

using model chemistry: PBEPBEultrafine/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	0.017
2	H	0.036
3	C	-0.567
4	C	-0.567
5	H	0.192
6	H	0.192
7	H	0.163
8	H	0.163
9	H	0.185
10	H	0.185

	x	y	z	Total
	0.398	1.227	0.000	1.290
CHELPG
AIM
ESP

	x	y	z
x	7.606	-0.047	0.000
y	-0.047	8.588	0.000
z	0.000	0.000	9.673

<r²>	83.297
(<r²>)^1/2	9.127

All results from a given calculation for CH3PHCH3 (dimethylphosphine)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃PHCH₃ (dimethylphosphine)