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	hartrees
Energy at 0K	-303.830441
Energy at 298.15K	-303.840580
HF Energy	-303.830441
Nuclear repulsion energy	248.202770

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3659	3503	28.58
2	A	3172	3037	14.41
3	A	3131	2998	7.79
4	A	3045	2915	6.13
5	A	1790	1713	293.29
6	A	1526	1460	21.60
7	A	1484	1421	0.11
8	A	1472	1409	1.17
9	A	1442	1381	5.18
10	A	1222	1170	1.56
11	A	1194	1143	2.07
12	A	1144	1095	4.42
13	A	938	898	2.35
14	A	530	507	43.64
15	A	399	382	60.50
16	A	228	218	4.82
17	A	194	185	0.01
18	A	124	119	0.19
19	B	3656	3500	9.74
20	B	3172	3037	6.05
21	B	3132	2998	44.68
22	B	3044	2914	109.82
23	B	1585	1518	453.20
24	B	1497	1433	0.13
25	B	1471	1408	44.18
26	B	1448	1386	6.17
27	B	1281	1226	177.91
28	B	1163	1113	14.88
29	B	1145	1096	5.98
30	B	1072	1026	0.94
31	B	779	746	19.26
32	B	730	699	16.03
33	B	464	444	106.35
34	B	317	304	45.75
35	B	134	128	1.41
36	B	128	122	9.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.089
O2	0.000	0.000	1.312
N3	0.000	1.160	-0.660
N4	0.000	-1.160	-0.660
C5	-0.186	2.429	0.018
C6	0.186	-2.429	0.018
H7	-0.390	1.087	-1.588
H8	0.390	-1.087	-1.588
H9	-0.005	3.239	-0.698
H10	0.005	-3.239	-0.698
H11	0.539	2.509	0.835
H12	-0.539	-2.509	0.835
H13	-1.195	2.538	0.445
H14	1.195	-2.538	0.445

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2224	1.3808	1.3808	2.4374	2.4374	2.0368	2.0368	3.3330	3.3330	2.6722	2.6722	2.8280	2.8280
O2	1.2224		2.2875	2.2875	2.7583	2.7583	3.1215	3.1215	3.8114	3.8114	2.6100	2.6100	2.9363	2.9363
N3	1.3808	2.2875		2.3195	1.4514	3.6573	1.0094	2.4623	2.0793	4.3986	2.0845	3.9980	2.1329	4.0404
N4	1.3808	2.2875	2.3195		3.6573	1.4514	2.4623	1.0094	4.3986	2.0793	3.9980	2.0845	4.0404	2.1329
C5	2.4374	2.7583	1.4514	3.6573		4.8727	2.1033	3.9089	1.0959	5.7162	1.0947	5.0176	1.1006	5.1736
C6	2.4374	2.7583	3.6573	1.4514	4.8727		3.9089	2.1033	5.7162	1.0959	5.0176	1.0947	5.1736	1.1006
H7	2.0368	3.1215	1.0094	2.4623	2.1033	3.9089		2.3101	2.3601	4.4343	2.9589	4.3390	2.6245	4.4487
H8	2.0368	3.1215	2.4623	1.0094	3.9089	2.1033	2.3101		4.4343	2.3601	4.3390	2.9589	4.4487	2.6245
H9	3.3330	3.8114	2.0793	4.3986	1.0959	5.7162	2.3601	4.4343		6.4774	1.7823	5.9724	1.7924	6.0099
H10	3.3330	3.8114	4.3986	2.0793	5.7162	1.0959	4.4343	2.3601	6.4774		5.9724	1.7823	6.0099	1.7924
H11	2.6722	2.6100	2.0845	3.9980	1.0947	5.0176	2.9589	4.3390	1.7823	5.9724		5.1322	1.7772	5.1046
H12	2.6722	2.6100	3.9980	2.0845	5.0176	1.0947	4.3390	2.9589	5.9724	1.7823	5.1322		5.1046	1.7772
H13	2.8280	2.9363	2.1329	4.0404	1.1006	5.1736	2.6245	4.4487	1.7924	6.0099	1.7772	5.1046		5.6110
H14	2.8280	2.9363	4.0404	2.1329	5.1736	1.1006	4.4487	2.6245	6.0099	1.7924	5.1046	1.7772	5.6110

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	118.752	C1	N3	H7	116.026
C1	N4	C6	118.752	C1	N4	H8	116.026
O2	C1	N3	122.866	O2	C1	N4	122.866
N3	C1	N4	114.269	N3	C5	H9	108.628
N3	C5	H11	109.110	N3	C5	H13	112.668
N4	C6	H10	108.628	N4	C6	H12	109.110
N4	C6	H14	112.668	C5	N3	H7	116.306
C6	N4	H8	116.306	H9	C5	H11	108.904
H9	C5	H13	109.375	H10	C6	H12	108.904
H10	C6	H14	109.375	H11	C5	H13	108.095
H12	C6	H14	108.095

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

using model chemistry: wB97X-D/aug-cc-pVDZ

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	0.574
2	O	-0.511
3	N	-0.130
4	N	-0.130
5	C	0.805
6	C	0.805
7	H	-0.173
8	H	-0.173
9	H	-0.270
10	H	-0.270
11	H	-0.148
12	H	-0.148
13	H	-0.115
14	H	-0.115

	x	y	z
x	6.881	-0.345	0.000
y	-0.345	11.081	0.000
z	0.000	0.000	8.722

<r²>	192.391
(<r²>)^1/2	13.871

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

using model chemistry: wB97X-D/aug-cc-pVDZ

States and conformations

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