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	hartrees
Energy at 0K	-421.819124
Energy at 298.15K	-421.826875
HF Energy	-421.819124
Nuclear repulsion energy	113.295255

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3144	3016	11.21
2	A'	3138	3010	20.86
3	A'	3053	2929	15.56
4	A'	2382	2285	83.85
5	A'	1476	1416	7.25
6	A'	1475	1415	7.34
7	A'	1326	1272	1.92
8	A'	1011	969	25.51
9	A'	966	926	27.54
10	A'	718	689	1.15
11	A'	668	641	1.99
12	A'	252	241	0.12
13	A'	192	185	0.20
14	A"	3145	3016	4.39
15	A"	3139	3011	0.12
16	A"	3055	2931	15.20
17	A"	1468	1408	6.60
18	A"	1462	1402	3.11
19	A"	1311	1258	1.65
20	A"	1029	987	24.22
21	A"	829	795	0.78
22	A"	732	703	8.04
23	A"	712	683	8.98
24	A"	184	176	0.01

Atom	x (Å)	y (Å)	z (Å)
P1	-0.038	-0.660	0.000
H2	1.358	-0.933	0.000
C3	-0.038	0.524	1.422
C4	-0.038	0.524	-1.422
H5	-1.027	0.974	1.506
H6	-1.027	0.974	-1.506
H7	0.154	-0.023	2.344
H8	0.154	-0.023	-2.344
H9	0.703	1.317	1.319
H10	0.703	1.317	-1.319

	P1	H2	C3	C4	H5	H6	H7	H8	H9	H10
P1		1.4221	1.8504	1.8504	2.4323	2.4323	2.4366	2.4366	2.4887	2.4887
H2	1.4221		2.4688	2.4688	3.4049	3.4049	2.7879	2.7879	2.6894	2.6894
C3	1.8504	2.4688		2.8445	1.0899	3.1233	1.0894	3.8109	1.0895	2.9479
C4	1.8504	2.4688	2.8445		3.1233	1.0899	3.8109	1.0894	2.9479	1.0895
H5	2.4323	3.4049	1.0899	3.1233		3.0118	1.7588	4.1490	1.7727	3.3297
H6	2.4323	3.4049	3.1233	1.0899	3.0118		4.1490	1.7588	3.3297	1.7727
H7	2.4366	2.7879	1.0894	3.8109	1.7588	4.1490		4.6885	1.7743	3.9390
H8	2.4366	2.7879	3.8109	1.0894	4.1490	1.7588	4.6885		3.9390	1.7743
H9	2.4887	2.6894	1.0895	2.9479	1.7727	3.3297	1.7743	3.9390		2.6378
H10	2.4887	2.6894	2.9479	1.0895	3.3297	1.7727	3.9390	1.7743	2.6378

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C3	H5	108.860	P1	C3	H7	109.206
P1	C3	H9	113.112	P1	C4	H6	108.860
P1	C4	H8	109.206	P1	C4	H10	113.112
H2	P1	C3	97.077	H2	P1	C4	97.077
C3	P1	C4	100.457	H5	C3	H7	107.615
H5	C3	H9	108.861	H6	C4	H8	107.615
H6	C4	H10	108.861	H7	C3	H9	109.042
H8	C4	H10	109.042

All results from a given calculation for CH₃PHCH₃ (dimethylphosphine)

using model chemistry: mPW1PW91/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	0.050
2	H	0.004
3	C	-0.313
4	C	-0.313
5	H	0.095
6	H	0.095
7	H	0.098
8	H	0.098
9	H	0.092
10	H	0.092

	x	y	z	Total
	0.419	1.254	0.000	1.322
CHELPG
AIM
ESP

	x	y	z
x	6.714	-0.245	0.000
y	-0.245	7.306	0.000
z	0.000	0.000	8.544

<r²>	82.066
(<r²>)^1/2	9.059

All results from a given calculation for CH3PHCH3 (dimethylphosphine)

using model chemistry: mPW1PW91/cc-pVTZ

States and conformations

All results from a given calculation for CH₃PHCH₃ (dimethylphosphine)