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	hartrees
Energy at 0K	-421.803001
Energy at 298.15K	-421.810679
HF Energy	-421.803001
Nuclear repulsion energy	112.042765

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3121	3028	14.11
2	A'	3114	3021	25.65
3	A'	3030	2940	19.37
4	A'	2342	2273	91.04
5	A'	1445	1402	9.62
6	A'	1442	1400	3.27
7	A'	1299	1261	1.04
8	A'	997	967	23.80
9	A'	950	922	23.11
10	A'	711	690	1.15
11	A'	641	622	2.51
12	A'	252	245	0.26
13	A'	190	184	0.14
14	A"	3121	3029	7.24
15	A"	3115	3023	0.06
16	A"	3032	2942	19.10
17	A"	1435	1392	6.06
18	A"	1431	1388	2.48
19	A"	1282	1244	0.41
20	A"	1012	982	22.06
21	A"	816	792	0.35
22	A"	714	693	1.34
23	A"	687	667	13.51
24	A"	174	169	0.00

Atom	x (Å)	y (Å)	z (Å)
P1	-0.038	-0.672	0.000
H2	1.372	-0.937	0.000
C3	-0.038	0.533	1.436
C4	-0.038	0.533	-1.436
H5	-1.034	0.991	1.515
H6	-1.034	0.991	-1.515
H7	0.153	-0.013	2.369
H8	0.153	-0.013	-2.369
H9	0.710	1.330	1.329
H10	0.710	1.330	-1.329

	P1	H2	C3	C4	H5	H6	H7	H8	H9	H10
P1		1.4354	1.8745	1.8745	2.4599	2.4599	2.4667	2.4667	2.5168	2.5168
H2	1.4354		2.4928	2.4928	3.4357	3.4357	2.8209	2.8209	2.7107	2.7107
C3	1.8745	2.4928		2.8719	1.0988	3.1480	1.0983	3.8491	1.0985	2.9733
C4	1.8745	2.4928	2.8719		3.1480	1.0988	3.8491	1.0983	2.9733	1.0985
H5	2.4599	3.4357	1.0988	3.1480		3.0303	1.7735	4.1840	1.7865	3.3536
H6	2.4599	3.4357	3.1480	1.0988	3.0303		4.1840	1.7735	3.3536	1.7865
H7	2.4667	2.8209	1.0983	3.8491	1.7735	4.1840		4.7390	1.7883	3.9742
H8	2.4667	2.8209	3.8491	1.0983	4.1840	1.7735	4.7390		3.9742	1.7883
H9	2.5168	2.7107	1.0985	2.9733	1.7865	3.3536	1.7883	3.9742		2.6581
H10	2.5168	2.7107	2.9733	1.0985	3.3536	1.7865	3.9742	1.7883	2.6581

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C3	H5	108.838	P1	C3	H7	109.360
P1	C3	H9	113.076	P1	C4	H6	108.838
P1	C4	H8	109.360	P1	C4	H10	113.076
H2	P1	C3	96.833	H2	P1	C4	96.833
C3	P1	C4	100.000	H5	C3	H7	107.647
H5	C3	H9	108.789	H6	C4	H8	107.647
H6	C4	H10	108.789	H7	C3	H9	108.988
H8	C4	H10	108.988

All results from a given calculation for CH₃PHCH₃ (dimethylphosphine)

using model chemistry: B3LYPultrafine/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	0.118
2	H	0.246
3	C	0.805
4	C	0.805
5	H	-0.285
6	H	-0.285
7	H	-0.366
8	H	-0.366
9	H	-0.336
10	H	-0.336

	x	y	z	Total
	0.413	1.179	0.000	1.249
CHELPG
AIM
ESP

	x	y	z
x	7.436	-0.075	0.000
y	-0.075	8.335	0.000
z	0.000	0.000	9.440

<r²>	83.900
(<r²>)^1/2	9.160

All results from a given calculation for CH3PHCH3 (dimethylphosphine)

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃PHCH₃ (dimethylphosphine)