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	hartrees
Energy at 0K	-303.760085
Energy at 298.15K	-303.769928
HF Energy	-303.760085
Nuclear repulsion energy	245.221941

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3458	3430	1.38
2	A	3093	3068	9.82
3	A	3024	2999	8.71
4	A	2942	2918	4.07
5	A	1723	1710	182.31
6	A	1512	1499	14.44
7	A	1484	1472	0.32
8	A	1448	1436	7.04
9	A	1423	1412	11.08
10	A	1161	1151	0.77
11	A	1142	1133	0.15
12	A	1116	1107	7.40
13	A	894	886	0.45
14	A	528	524	69.97
15	A	428	425	32.19
16	A	220	218	2.55
17	A	179	177	0.10
18	A	84	84	0.32
19	B	3452	3424	4.25
20	B	3093	3068	2.83
21	B	3024	2999	71.64
22	B	2940	2916	153.19
23	B	1526	1513	139.67
24	B	1492	1480	13.97
25	B	1470	1458	160.12
26	B	1426	1414	14.99
27	B	1213	1203	273.82
28	B	1129	1120	43.99
29	B	1114	1105	10.62
30	B	1007	999	1.34
31	B	718	713	0.81
32	B	712	706	45.18
33	B	496	492	111.72
34	B	318	316	43.87
35	B	118	117	8.08
36	B	87	86	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.105
O2	0.000	0.000	1.339
N3	0.000	1.173	-0.662
N4	0.000	-1.173	-0.662
C5	-0.210	2.464	0.005
C6	0.210	-2.464	0.005
H7	-0.384	1.103	-1.603
H8	0.384	-1.103	-1.603
H9	0.014	3.273	-0.706
H10	-0.014	-3.273	-0.706
H11	0.485	2.545	0.850
H12	-0.485	-2.545	0.850
H13	-1.237	2.597	0.391
H14	1.237	-2.597	0.391

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2341	1.4017	1.4017	2.4745	2.4745	2.0697	2.0697	3.3721	3.3721	2.6957	2.6957	2.8905	2.8905
O2	1.2341		2.3198	2.3198	2.8096	2.8096	3.1661	3.1661	3.8597	3.8597	2.6365	2.6365	3.0285	3.0285
N3	1.4017	2.3198		2.3464	1.4676	3.7033	1.0191	2.4932	2.1003	4.4464	2.0983	4.0430	2.1602	4.1051
N4	1.4017	2.3198	2.3464		3.7033	1.4676	2.4932	1.0191	4.4464	2.1003	4.0430	2.0983	4.1051	2.1602
C5	2.4745	2.8096	1.4676	3.7033		4.9449	2.1135	3.9574	1.1006	5.7837	1.0974	5.0867	1.1054	5.2773
C6	2.4745	2.8096	3.7033	1.4676	4.9449		3.9574	2.1135	5.7837	1.1006	5.0867	1.0974	5.2773	1.1054
H7	2.0697	3.1661	1.0191	2.4932	2.1135	3.9574		2.3362	2.3813	4.4825	2.9753	4.3976	2.6340	4.5051
H8	2.0697	3.1661	2.4932	1.0191	3.9574	2.1135	2.3362		4.4825	2.3813	4.3976	2.9753	4.5051	2.6340
H9	3.3721	3.8597	2.1003	4.4464	1.1006	5.7837	2.3813	4.4825		6.5460	1.7816	6.0431	1.7968	6.0953
H10	3.3721	3.8597	4.4464	2.1003	5.7837	1.1006	4.4825	2.3813	6.5460		6.0431	1.7816	6.0953	1.7968
H11	2.6957	2.6365	2.0983	4.0430	1.0974	5.0867	2.9753	4.3976	1.7816	6.0431		5.1815	1.7830	5.2165
H12	2.6957	2.6365	4.0430	2.0983	5.0867	1.0974	4.3976	2.9753	6.0431	1.7816	5.1815		5.2165	1.7830
H13	2.8905	3.0285	2.1602	4.1051	1.1054	5.2773	2.6340	4.5051	1.7968	6.0953	1.7830	5.2165		5.7526
H14	2.8905	3.0285	4.1051	2.1602	5.2773	1.1054	4.5051	2.6340	6.0953	1.7968	5.2165	1.7830	5.7526

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	119.155	C1	N3	H7	116.625
C1	N4	C6	119.155	C1	N4	H8	116.625
O2	C1	N3	123.181	O2	C1	N4	123.181
N3	C1	N4	113.638	N3	C5	H9	108.891
N3	C5	H11	108.927	N3	C5	H13	113.445
N4	C6	H10	108.891	N4	C6	H12	108.927
N4	C6	H14	113.445	C5	N3	H7	115.221
C6	N4	H8	115.221	H9	C5	H11	108.300
H9	C5	H13	109.073	H10	C6	H12	108.300
H10	C6	H14	109.073	H11	C5	H13	108.084
H12	C6	H14	108.084

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

using model chemistry: BLYP/6-31G*

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	0.686
2	O	-0.505
3	N	-0.555
4	N	-0.555
5	C	-0.275
6	C	-0.275
7	H	0.290
8	H	0.290
9	H	0.133
10	H	0.133
11	H	0.180
12	H	0.180
13	H	0.137
14	H	0.137

	x	y	z
x	5.103	-0.581	0.000
y	-0.581	10.134	0.000
z	0.000	0.000	7.364

<r²>	196.295
(<r²>)^1/2	14.011

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

using model chemistry: BLYP/6-31G*

States and conformations

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