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	hartrees
Energy at 0K	-57.477070
Energy at 298.15K	-57.486895
HF Energy	-57.477070
Nuclear repulsion energy	136.092063

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3639	3524	9.62
2	A	3171	3071	7.67
3	A	3096	2998	0.00
4	A	3030	2934	2.79
5	A	1654	1602	183.71
6	A	1531	1483	50.23
7	A	1521	1473	0.00
8	A	1481	1434	8.91
9	A	1456	1410	68.16
10	A	1187	1150	0.58
11	A	1168	1131	22.16
12	A	1148	1112	0.00
13	A	901	873	8.55
14	A	486	471	1.62
15	A	347	336	0.00
16	A	232	224	2.46
17	A	163	157	0.00
18	A	69	67	0.00
19	B	3632	3517	7.17
20	B	3171	3071	0.54
21	B	3097	2999	164.32
22	B	3028	2932	216.55
23	B	1562	1512	308.61
24	B	1522	1474	26.69
25	B	1498	1450	152.00
26	B	1465	1419	2.09
27	B	1259	1219	270.74
28	B	1155	1119	0.73
29	B	1150	1114	38.97
30	B	1032	999	0.41
31	B	734	711	24.81
32	B	677	656	3.88
33	B	548	531	321.08
34	B	351	340	29.95
35	B	127	123	16.69
36	B	88	85	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.098
O2	0.000	0.000	1.371
N3	0.000	1.182	-0.656
N4	-0.000	-1.182	-0.656
C5	0.000	2.507	-0.006
C6	0.000	-2.507	-0.006
H7	-0.000	1.135	-1.672
H8	0.000	-1.135	-1.672
H9	0.900	3.086	-0.281
H10	-0.900	-3.086	-0.281
H11	0.000	2.345	1.080
H12	-0.000	-2.345	1.080
H13	-0.900	3.086	-0.281
H14	0.900	-3.086	-0.281

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2733	1.4015	1.4015	2.5091	2.5091	2.1025	2.1025	3.2372	3.2372	2.5421	2.5421	3.2371	3.2371
O2	1.2733		2.3463	2.3463	2.8602	2.8602	3.2478	3.2478	3.6148	3.6148	2.3626	2.3626	3.6146	3.6146
N3	1.4015	2.3463		2.3632	1.4762	3.7454	1.0169	2.5298	2.1397	4.3778	2.0897	3.9305	2.1397	4.3778
N4	1.4015	2.3463	2.3632		3.7454	1.4762	2.5298	1.0169	4.3778	2.1397	3.9305	2.0897	4.3778	2.1397
C5	2.5091	2.8602	1.4762	3.7454		5.0139	2.1580	4.0051	1.1052	5.6720	1.0982	4.9717	1.1052	5.6719
C6	2.5091	2.8602	3.7454	1.4762	5.0139		4.0051	2.1580	5.6720	1.1052	4.9717	1.0982	5.6719	1.1052
H7	2.1025	3.2478	1.0169	2.5298	2.1580	4.0051		2.2705	2.5592	4.5348	3.0061	4.4366	2.5593	4.5349
H8	2.1025	3.2478	2.5298	1.0169	4.0051	2.1580	2.2705		4.5348	2.5592	4.4366	3.0061	4.5349	2.5593
H9	3.2372	3.6148	2.1397	4.3778	1.1052	5.6720	2.5592	4.5348		6.4298	1.7928	5.6711	1.7998	6.1727
H10	3.2372	3.6148	4.3778	2.1397	5.6720	1.1052	4.5348	2.5592	6.4298		5.6711	1.7928	6.1727	1.7998
H11	2.5421	2.3626	2.0897	3.9305	1.0982	4.9717	3.0061	4.4366	1.7928	5.6711		4.6893	1.7928	5.6708
H12	2.5421	2.3626	3.9305	2.0897	4.9717	1.0982	4.4366	3.0061	5.6711	1.7928	4.6893		5.6708	1.7928
H13	3.2371	3.6146	2.1397	4.3778	1.1052	5.6719	2.5593	4.5349	1.7998	6.1727	1.7928	5.6708		6.4297
H14	3.2371	3.6146	4.3778	2.1397	5.6719	1.1052	4.5349	2.5593	6.1727	1.7998	5.6708	1.7928	6.4297

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	121.339	C1	N3	H7	119.924
C1	N4	C6	121.339	C1	N4	H8	119.924
O2	C1	N3	122.534	O2	C1	N4	122.534
N3	C1	N4	114.931	N3	C5	H9	111.154
N3	C5	H11	107.627	N3	C5	H13	111.155
N4	C6	H10	111.154	N4	C6	H12	107.627
N4	C6	H14	111.155	C5	N3	H7	118.737
C6	N4	H8	118.737	H9	C5	H11	108.910
H9	C5	H13	109.027	H10	C6	H12	108.910
H10	C6	H14	109.027	H11	C5	H13	108.909
H12	C6	H14	108.909

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

using model chemistry: B3LYP/CEP-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	-0.307
2	O	-0.186
3	N	-0.184
4	N	-0.184
5	C	-0.440
6	C	-0.440
7	H	0.284
8	H	0.284
9	H	0.171
10	H	0.171
11	H	0.244
12	H	0.244
13	H	0.171
14	H	0.171

<r²>	164.694
(<r²>)^1/2	12.833

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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