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	hartrees
Energy at 0K	-303.560469
Energy at 298.15K	-303.570415
HF Energy	-303.560469
Nuclear repulsion energy	249.147097

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3674	3516	22.23
2	A	3182	3045	1.22
3	A	3110	2976	3.71
4	A	3037	2906	0.07
5	A	1822	1744	230.36
6	A	1536	1470	26.04
7	A	1495	1431	0.20
8	A	1487	1423	1.49
9	A	1430	1368	17.13
10	A	1223	1170	1.24
11	A	1186	1135	3.80
12	A	1151	1101	4.44
13	A	936	896	3.78
14	A	520	498	17.41
15	A	384	368	44.69
16	A	236	226	2.30
17	A	173	165	0.10
18	A	82	78	0.68
19	B	3669	3511	9.48
20	B	3182	3045	0.23
21	B	3110	2976	60.68
22	B	3035	2905	137.15
23	B	1591	1522	363.54
24	B	1501	1437	26.23
25	B	1491	1427	84.88
26	B	1436	1374	3.08
27	B	1265	1211	223.16
28	B	1159	1110	7.62
29	B	1143	1094	25.59
30	B	1082	1035	0.79
31	B	778	744	8.45
32	B	723	692	17.27
33	B	493	472	123.79
34	B	343	329	52.43
35	B	121	115	10.80
36	B	83	79	1.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.106
O2	0.000	0.000	1.322
N3	0.000	1.152	-0.647
N4	0.000	-1.152	-0.647
C5	-0.213	2.424	-0.002
C6	0.213	-2.424	-0.002
H7	-0.297	1.073	-1.605
H8	0.297	-1.073	-1.605
H9	0.381	3.203	-0.489
H10	-0.381	-3.203	-0.489
H11	0.108	2.320	1.035
H12	-0.108	-2.320	1.035
H13	-1.267	2.732	-0.004
H14	1.267	-2.732	-0.004

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2163	1.3764	1.3764	2.4356	2.4356	2.0411	2.0411	3.2804	3.2804	2.5019	2.5019	3.0133	3.0133
O2	1.2163		2.2816	2.2816	2.7703	2.7703	3.1317	3.1317	3.6995	3.6995	2.3407	2.3407	3.2903	3.2903
N3	1.3764	2.2816		2.3042	1.4418	3.6400	1.0061	2.4404	2.0925	4.3751	2.0510	3.8601	2.1248	4.1357
N4	1.3764	2.2816	2.3042		3.6400	1.4418	2.4404	1.0061	4.3751	2.0925	3.8601	2.0510	4.1357	2.1248
C5	2.4356	2.7703	1.4418	3.6400		4.8665	2.0981	3.8801	1.0943	5.6509	1.0908	4.8575	1.0982	5.3639
C6	2.4356	2.7703	3.6400	1.4418	4.8665		3.8801	2.0981	5.6509	1.0943	4.8575	1.0908	5.3639	1.0982
H7	2.0411	3.1317	1.0061	2.4404	2.0981	3.8801		2.2262	2.4995	4.4203	2.9481	4.3033	2.5014	4.4142
H8	2.0411	3.1317	2.4404	1.0061	3.8801	2.0981	2.2262		4.4203	2.4995	4.3033	2.9481	4.4142	2.5014
H9	3.2804	3.6995	2.0925	4.3751	1.0943	5.6509	2.4995	4.4203		6.4522	1.7820	5.7511	1.7818	6.0205
H10	3.2804	3.6995	4.3751	2.0925	5.6509	1.0943	4.4203	2.4995	6.4522		5.7511	1.7820	6.0205	1.7818
H11	2.5019	2.3407	2.0510	3.8601	1.0908	4.8575	2.9481	4.3033	1.7820	5.7511		4.6460	1.7720	5.2865
H12	2.5019	2.3407	3.8601	2.0510	4.8575	1.0908	4.3033	2.9481	5.7511	1.7820	4.6460		5.2865	1.7720
H13	3.0133	3.2903	2.1248	4.1357	1.0982	5.3639	2.5014	4.4142	1.7818	6.0205	1.7720	5.2865		6.0226
H14	3.0133	3.2903	4.1357	2.1248	5.3639	1.0982	4.4142	2.5014	6.0205	1.7818	5.2865	1.7720	6.0226

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	119.579	C1	N3	H7	117.048
C1	N4	C6	119.579	C1	N4	H8	117.048
O2	C1	N3	123.169	O2	C1	N4	123.169
N3	C1	N4	113.662	N3	C5	H9	110.451
N3	C5	H11	107.352	N3	C5	H13	112.856
N4	C6	H10	110.451	N4	C6	H12	107.352
N4	C6	H14	112.856	C5	N3	H7	116.867
C6	N4	H8	116.867	H9	C5	H11	109.282
H9	C5	H13	108.720	H10	C6	H12	109.282
H10	C6	H14	108.720	H11	C5	H13	108.100
H12	C6	H14	108.100

All results from a given calculation for NH(CH₃)CONH(CH₃) (Urea, N,N'-dimethyl-)

using model chemistry: PBE1PBE/6-31G(2df,p)

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.550
2	O	-0.426
3	N	-0.418
4	N	-0.418
5	C	-0.376
6	C	-0.376
7	H	0.257
8	H	0.257
9	H	0.143
10	H	0.143
11	H	0.192
12	H	0.192
13	H	0.140
14	H	0.140

	x	y	z
x	5.427	-0.417	0.000
y	-0.417	10.084	0.000
z	0.000	0.000	7.171

<r²>	191.082
(<r²>)^1/2	13.823

All results from a given calculation for NH(CH3)CONH(CH3) (Urea, N,N'-dimethyl-)

using model chemistry: PBE1PBE/6-31G(2df,p)

States and conformations

All results from a given calculation for NH(CH₃)CONH(CH₃) (Urea, N,N'-dimethyl-)