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	hartrees
Energy at 0K	-421.847861
Energy at 298.15K	-421.855590
HF Energy	-421.847861
Nuclear repulsion energy	112.759482

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3107	3006	12.95
2	A'	3101	3001	23.67
3	A'	3029	2930	18.46
4	A'	2352	2276	89.81
5	A'	1478	1430	11.63
6	A'	1477	1429	2.17
7	A'	1330	1287	1.31
8	A'	1011	978	25.32
9	A'	966	934	24.52
10	A'	717	694	1.54
11	A'	647	626	3.09
12	A'	255	246	0.25
13	A'	189	183	0.12
14	A"	3108	3007	5.86
15	A"	3103	3002	0.07
16	A"	3031	2932	17.55
17	A"	1470	1422	6.15
18	A"	1464	1417	2.83
19	A"	1314	1272	0.98
20	A"	1028	994	24.28
21	A"	832	805	0.43
22	A"	726	702	0.28
23	A"	695	673	16.31
24	A"	182	177	0.00

Atom	x (Å)	y (Å)	z (Å)
P1	-0.038	-0.664	0.000
H2	1.358	-0.939	0.000
C3	-0.038	0.528	1.432
C4	-0.038	0.528	-1.432
H5	-1.027	0.977	1.517
H6	-1.027	0.977	-1.517
H7	0.157	-0.019	2.354
H8	0.157	-0.019	-2.354
H9	0.702	1.321	1.327
H10	0.702	1.321	-1.327

	P1	H2	C3	C4	H5	H6	H7	H8	H9	H10
P1		1.4230	1.8627	1.8627	2.4437	2.4437	2.4482	2.4482	2.4994	2.4994
H2	1.4230		2.4800	2.4800	3.4151	3.4151	2.7979	2.7979	2.7018	2.7018
C3	1.8627	2.4800		2.8638	1.0901	3.1425	1.0897	3.8300	1.0898	2.9642
C4	1.8627	2.4800	2.8638		3.1425	1.0901	3.8300	1.0897	2.9642	1.0898
H5	2.4437	3.4151	1.0901	3.1425		3.0334	1.7600	4.1687	1.7732	3.3456
H6	2.4437	3.4151	3.1425	1.0901	3.0334		4.1687	1.7600	3.3456	1.7732
H7	2.4482	2.7979	1.0897	3.8300	1.7600	4.1687		4.7076	1.7745	3.9547
H8	2.4482	2.7979	3.8300	1.0897	4.1687	1.7600	4.7076		3.9547	1.7745
H9	2.4994	2.7018	1.0898	2.9642	1.7732	3.3456	1.7745	3.9547		2.6534
H10	2.4994	2.7018	2.9642	1.0898	3.3456	1.7732	3.9547	1.7745	2.6534

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C3	H5	108.873	P1	C3	H7	109.223
P1	C3	H9	113.049	P1	C4	H6	108.873
P1	C4	H8	109.223	P1	C4	H10	113.049
H2	P1	C3	97.107	H2	P1	C4	97.107
C3	P1	C4	100.481	H5	C3	H7	107.690
H5	C3	H9	108.859	H6	C4	H8	107.690
H6	C4	H10	108.859	H7	C3	H9	109.008
H8	C4	H10	109.008

All results from a given calculation for CH₃PHCH₃ (dimethylphosphine)

using model chemistry: B3LYPultrafine/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	0.139
2	H	0.011
3	C	-0.677
4	C	-0.677
5	H	0.213
6	H	0.213
7	H	0.193
8	H	0.193
9	H	0.196
10	H	0.196

	x	y	z	Total
	0.412	1.199	0.000	1.268
CHELPG
AIM
ESP

	x	y	z
x	7.371	-0.053	0.000
y	-0.053	8.289	0.000
z	0.000	0.000	9.343

<r²>	83.113
(<r²>)^1/2	9.117

All results from a given calculation for CH3PHCH3 (dimethylphosphine)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃PHCH₃ (dimethylphosphine)