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	hartrees
Energy at 0K	-421.846743
Energy at 298.15K	-421.854475
HF Energy	-421.846743
Nuclear repulsion energy	112.742166

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3108	3004	14.91
2	A'	3103	2999	26.26
3	A'	3029	2928	17.82
4	A'	2351	2273	93.22
5	A'	1479	1430	8.89
6	A'	1479	1430	4.21
7	A'	1332	1287	1.21
8	A'	1013	979	24.68
9	A'	966	934	25.04
10	A'	719	695	1.04
11	A'	648	626	2.63
12	A'	255	247	0.17
13	A'	190	183	0.14
14	A"	3109	3005	6.34
15	A"	3104	3000	0.16
16	A"	3030	2929	18.07
17	A"	1472	1423	6.31
18	A"	1466	1417	2.79
19	A"	1316	1272	0.71
20	A"	1028	994	24.58
21	A"	833	805	0.70
22	A"	727	702	0.33
23	A"	695	672	16.74
24	A"	183	177	0.01

Atom	x (Å)	y (Å)	z (Å)
P1	-0.038	-0.664	0.000
H2	1.359	-0.936	0.000
C3	-0.038	0.528	1.431
C4	-0.038	0.528	-1.431
H5	-1.028	0.977	1.517
H6	-1.028	0.977	-1.517
H7	0.158	-0.018	2.354
H8	0.158	-0.018	-2.354
H9	0.701	1.323	1.326
H10	0.701	1.323	-1.326

	P1	H2	C3	C4	H5	H6	H7	H8	H9	H10
P1		1.4233	1.8631	1.8631	2.4445	2.4445	2.4487	2.4487	2.5005	2.5005
H2	1.4233		2.4788	2.4788	3.4145	3.4145	2.7972	2.7972	2.7006	2.7006
C3	1.8631	2.4788		2.8629	1.0903	3.1425	1.0898	3.8295	1.0899	2.9632
C4	1.8631	2.4788	2.8629		3.1425	1.0903	3.8295	1.0898	2.9632	1.0899
H5	2.4445	3.4145	1.0903	3.1425		3.0343	1.7599	4.1691	1.7731	3.3453
H6	2.4445	3.4145	3.1425	1.0903	3.0343		4.1691	1.7599	3.3453	1.7731
H7	2.4487	2.7972	1.0898	3.8295	1.7599	4.1691		4.7075	1.7745	3.9539
H8	2.4487	2.7972	3.8295	1.0898	4.1691	1.7599	4.7075		3.9539	1.7745
H9	2.5005	2.7006	1.0899	2.9632	1.7731	3.3453	1.7745	3.9539		2.6520
H10	2.5005	2.7006	2.9632	1.0899	3.3453	1.7731	3.9539	1.7745	2.6520

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C3	H5	108.893	P1	C3	H7	109.224
P1	C3	H9	113.100	P1	C4	H6	108.893
P1	C4	H8	109.224	P1	C4	H10	113.100
H2	P1	C3	97.010	H2	P1	C4	97.010
C3	P1	C4	100.404	H5	C3	H7	107.657
H5	C3	H9	108.832	H6	C4	H8	107.657
H6	C4	H10	108.832	H7	C3	H9	108.991
H8	C4	H10	108.991

All results from a given calculation for CH₃PHCH₃ (dimethylphosphine)

using model chemistry: B3LYPultrafine/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	0.111
2	H	-0.009
3	C	-0.360
4	C	-0.360
5	H	0.103
6	H	0.103
7	H	0.106
8	H	0.106
9	H	0.100
10	H	0.100

	x	y	z	Total
	0.380	1.166	0.000	1.227
CHELPG
AIM
ESP

	x	y	z
x	6.791	-0.258	0.000
y	-0.258	7.395	0.000
z	0.000	0.000	8.686

<r²>	83.017
(<r²>)^1/2	9.111

All results from a given calculation for CH3PHCH3 (dimethylphosphine)

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

All results from a given calculation for CH₃PHCH₃ (dimethylphosphine)