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	hartrees
Energy at 0K	-421.572073
Energy at 298.15K	-421.579806
HF Energy	-421.427032
Nuclear repulsion energy	112.671857

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3149	3005	14.53
2	A'	3144	3001	28.12
3	A'	3060	2921	19.29
4	A'	2398	2288	100.79
5	A'	1493	1425	5.33
6	A'	1489	1421	12.19
7	A'	1356	1294	1.24
8	A'	1026	979	27.16
9	A'	977	933	28.99
10	A'	729	696	2.17
11	A'	662	632	2.36
12	A'	255	244	0.37
13	A'	190	181	0.12
14	A"	3149	3006	7.21
15	A"	3146	3002	0.00
16	A"	3063	2923	19.77
17	A"	1484	1416	7.70
18	A"	1476	1409	3.75
19	A"	1339	1278	1.71
20	A"	1039	991	26.48
21	A"	843	804	0.21
22	A"	733	700	0.91
23	A"	708	676	14.98
24	A"	165	157	0.03

Atom	x (Å)	y (Å)	z (Å)
P1	-0.038	-0.669	0.000
H2	1.359	-0.936	0.000
C3	-0.038	0.532	1.429
C4	-0.038	0.532	-1.429
H5	-1.028	0.979	1.515
H6	-1.028	0.979	-1.515
H7	0.163	-0.008	2.353
H8	0.163	-0.008	-2.353
H9	0.699	1.327	1.315
H10	0.699	1.327	-1.315

	P1	H2	C3	C4	H5	H6	H7	H8	H9	H10
P1		1.4221	1.8665	1.8665	2.4479	2.4479	2.4529	2.4529	2.5013	2.5013
H2	1.4221		2.4794	2.4794	3.4148	3.4148	2.7984	2.7984	2.6995	2.6995
C3	1.8665	2.4794		2.8571	1.0898	3.1376	1.0895	3.8256	1.0895	2.9501
C4	1.8665	2.4794	2.8571		3.1376	1.0898	3.8256	1.0895	2.9501	1.0895
H5	2.4479	3.4148	1.0898	3.1376		3.0300	1.7593	4.1661	1.7726	3.3336
H6	2.4479	3.4148	3.1376	1.0898	3.0300		4.1661	1.7593	3.3336	1.7726
H7	2.4529	2.7984	1.0895	3.8256	1.7593	4.1661		4.7069	1.7734	3.9404
H8	2.4529	2.7984	3.8256	1.0895	4.1661	1.7593	4.7069		3.9404	1.7734
H9	2.5013	2.6995	1.0895	2.9501	1.7726	3.3336	1.7734	3.9404		2.6305
H10	2.5013	2.6995	2.9501	1.0895	3.3336	1.7726	3.9404	1.7734	2.6305

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C3	H5	108.945	P1	C3	H7	109.331
P1	C3	H9	112.948	P1	C4	H6	108.945
P1	C4	H8	109.331	P1	C4	H10	112.948
H2	P1	C3	96.941	H2	P1	C4	96.941
C3	P1	C4	99.882	H5	C3	H7	107.666
H5	C3	H9	108.859	H6	C4	H8	107.666
H6	C4	H10	108.859	H7	C3	H9	108.955
H8	C4	H10	108.955

All results from a given calculation for CH₃PHCH₃ (dimethylphosphine)

using model chemistry: B2PLYP/TZVP

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	0.223
2	H	-0.047
3	C	-0.458
4	C	-0.458
5	H	0.121
6	H	0.121
7	H	0.129
8	H	0.129
9	H	0.120
10	H	0.120

	x	y	z	Total
	0.455	1.156	0.000	1.243
CHELPG
AIM
ESP

	x	y	z
x	6.558	-0.281	0.000
y	-0.281	7.063	0.000
z	0.000	0.000	8.248

<r²>	83.199
(<r²>)^1/2	9.121

All results from a given calculation for CH3PHCH3 (dimethylphosphine)

using model chemistry: B2PLYP/TZVP

States and conformations

All results from a given calculation for CH₃PHCH₃ (dimethylphosphine)