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	hartrees
Energy at 0K	-421.488589
Energy at 298.15K	-421.496200
HF Energy	-421.488589
Nuclear repulsion energy	111.694552

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3072	3055	9.19
2	A'	3065	3047	19.31
3	A'	2969	2951	16.98
4	A'	2281	2268	91.20
5	A'	1400	1392	3.75
6	A'	1398	1390	9.26
7	A'	1252	1245	0.40
8	A'	967	961	24.90
9	A'	920	914	26.49
10	A'	699	695	0.27
11	A'	636	632	1.84
12	A'	248	246	0.09
13	A'	188	187	0.21
14	A"	3073	3055	3.94
15	A"	3067	3049	0.00
16	A"	2971	2954	17.30
17	A"	1390	1382	8.51
18	A"	1385	1377	1.74
19	A"	1233	1226	0.07
20	A"	979	973	24.28
21	A"	788	784	1.34
22	A"	701	696	5.34
23	A"	677	673	11.83
24	A"	183	182	0.03

Atom	x (Å)	y (Å)	z (Å)
P1	-0.038	-0.675	0.000
H2	1.389	-0.925	0.000
C3	-0.038	0.535	1.435
C4	-0.038	0.535	-1.435
H5	-1.049	0.981	1.522
H6	-1.049	0.981	-1.522
H7	0.167	-0.016	2.374
H8	0.167	-0.016	-2.374
H9	0.705	1.350	1.323
H10	0.705	1.350	-1.323

	P1	H2	C3	C4	H5	H6	H7	H8	H9	H10
P1		1.4489	1.8763	1.8763	2.4664	2.4664	2.4725	2.4725	2.5301	2.5301
H2	1.4489		2.4948	2.4948	3.4491	3.4491	2.8207	2.8207	2.7188	2.7188
C3	1.8763	2.4948		2.8691	1.1090	3.1568	1.1084	3.8539	1.1089	2.9696
C4	1.8763	2.4948	2.8691		3.1568	1.1090	3.8539	1.1084	2.9696	1.1089
H5	2.4664	3.4491	1.1090	3.1568		3.0446	1.7890	4.2022	1.8035	3.3624
H6	2.4664	3.4491	3.1568	1.1090	3.0446		4.2022	1.7890	3.3624	1.8035
H7	2.4725	2.8207	1.1084	3.8539	1.7890	4.2022		4.7487	1.8061	3.9778
H8	2.4725	2.8207	3.8539	1.1084	4.2022	1.7890	4.7487		3.9778	1.8061
H9	2.5301	2.7188	1.1089	2.9696	1.8035	3.3624	1.8061	3.9778		2.6451
H10	2.5301	2.7188	2.9696	1.1089	3.3624	1.8035	3.9778	1.8061	2.6451

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C3	H5	108.676	P1	C3	H7	109.151
P1	C3	H9	113.381	P1	C4	H6	108.676
P1	C4	H8	109.151	P1	C4	H10	113.381
H2	P1	C3	96.380	H2	P1	C4	96.380
C3	P1	C4	99.737	H5	C3	H7	107.568
H5	C3	H9	108.814	H6	C4	H8	107.568
H6	C4	H10	108.814	H7	C3	H9	109.090
H8	C4	H10	109.090

All results from a given calculation for CH₃PHCH₃ (dimethylphosphine)

using model chemistry: PBEPBEultrafine/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	0.059
2	H	-0.004
3	C	-0.203
4	C	-0.203
5	H	0.061
6	H	0.061
7	H	0.061
8	H	0.061
9	H	0.054
10	H	0.054

	x	y	z	Total
	0.372	1.152	0.000	1.211
CHELPG
AIM
ESP

	x	y	z
x	6.347	-0.390	0.000
y	-0.390	6.722	0.000
z	0.000	0.000	8.140

<r²>	83.706
(<r²>)^1/2	9.149

All results from a given calculation for CH3PHCH3 (dimethylphosphine)

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

All results from a given calculation for CH₃PHCH₃ (dimethylphosphine)