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	hartrees
Energy at 0K	-303.893792
Energy at 298.15K	-303.903760
HF Energy	-303.893792
Nuclear repulsion energy	247.580591

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3615	3473	11.97
2	A	3169	3045	6.83
3	A	3101	2979	8.53
4	A	3022	2904	2.45
5	A	1797	1726	224.55
6	A	1541	1480	19.84
7	A	1510	1451	0.04
8	A	1489	1431	5.63
9	A	1452	1395	9.65
10	A	1198	1151	0.00
11	A	1184	1138	2.19
12	A	1148	1103	6.25
13	A	928	891	1.83
14	A	528	507	46.36
15	A	422	405	50.58
16	A	230	221	2.54
17	A	183	176	0.01
18	A	81	78	0.34
19	B	3611	3469	7.86
20	B	3169	3045	2.28
21	B	3101	2980	65.86
22	B	3021	2903	138.52
23	B	1577	1515	303.23
24	B	1520	1460	16.11
25	B	1501	1442	112.69
26	B	1456	1399	7.59
27	B	1260	1211	249.20
28	B	1160	1114	21.78
29	B	1144	1099	17.16
30	B	1050	1009	1.24
31	B	756	727	17.74
32	B	728	699	25.94
33	B	500	480	128.01
34	B	334	321	47.41
35	B	122	117	9.62
36	B	85	82	0.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.101
O2	0.000	0.000	1.327
N3	0.000	1.161	-0.657
N4	0.000	-1.161	-0.657
C5	-0.224	2.437	0.005
C6	0.224	-2.437	0.005
H7	-0.363	1.079	-1.597
H8	0.363	-1.079	-1.597
H9	0.196	3.243	-0.603
H10	-0.196	-3.243	-0.603
H11	0.283	2.412	0.969
H12	-0.283	-2.412	0.969
H13	-1.287	2.645	0.187
H14	1.287	-2.645	0.187

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2255	1.3867	1.3867	2.4488	2.4488	2.0446	2.0446	3.3242	3.3242	2.5788	2.5788	2.9433	2.9433
O2	1.2255		2.2985	2.2985	2.7812	2.7812	3.1375	3.1375	3.7786	3.7786	2.4546	2.4546	3.1550	3.1550
N3	1.3867	2.2985		2.3220	1.4545	3.6649	1.0107	2.4566	2.0917	4.4086	2.0709	3.9356	2.1385	4.1059
N4	1.3867	2.2985	2.3220		3.6649	1.4545	2.4566	1.0107	4.4086	2.0917	3.9356	2.0709	4.1059	2.1385
C5	2.4488	2.7812	1.4545	3.6649		4.8939	2.1038	3.9081	1.0934	5.7120	1.0899	4.9438	1.0987	5.3052
C6	2.4488	2.7812	3.6649	1.4545	4.8939		3.9081	2.1038	5.7120	1.0934	4.9438	1.0899	5.3052	1.0987
H7	2.0446	3.1375	1.0107	2.4566	2.1038	3.9081		2.2779	2.4454	4.4383	2.9624	4.3334	2.5472	4.4476
H8	2.0446	3.1375	2.4566	1.0107	3.9081	2.1038	2.2779		4.4383	2.4454	4.3334	2.9624	4.4476	2.5472
H9	3.3242	3.7786	2.0917	4.4086	1.0934	5.7120	2.4454	4.4383		6.4975	1.7802	5.8886	1.7834	6.0405
H10	3.3242	3.7786	4.4086	2.0917	5.7120	1.0934	4.4383	2.4454	6.4975		5.8886	1.7802	6.0405	1.7834
H11	2.5788	2.4546	2.0709	3.9356	1.0899	4.9438	2.9624	4.3334	1.7802	5.8886		4.8568	1.7699	5.2149
H12	2.5788	2.4546	3.9356	2.0709	4.9438	1.0899	4.3334	2.9624	5.8886	1.7802	4.8568		5.2149	1.7699
H13	2.9433	3.1550	2.1385	4.1059	1.0987	5.3052	2.5472	4.4476	1.7834	6.0405	1.7699	5.2149		5.8840
H14	2.9433	3.1550	4.1059	2.1385	5.3052	1.0987	4.4476	2.5472	6.0405	1.7834	5.2149	1.7699	5.8840

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	119.045	C1	N3	H7	116.158
C1	N4	C6	119.045	C1	N4	H8	116.158
O2	C1	N3	123.149	O2	C1	N4	123.149
N3	C1	N4	113.703	N3	C5	H9	109.548
N3	C5	H11	108.108	N3	C5	H13	113.039
N4	C6	H10	109.548	N4	C6	H12	108.108
N4	C6	H14	113.039	C5	N3	H7	116.001
C6	N4	H8	116.001	H9	C5	H11	109.248
H9	C5	H13	108.887	H10	C6	H12	109.248
H10	C6	H14	108.887	H11	C5	H13	107.942
H12	C6	H14	107.942

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

using model chemistry: B3LYPultrafine/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	0.748
2	O	-0.537
3	N	-0.557
4	N	-0.557
5	C	-0.169
6	C	-0.169
7	H	0.249
8	H	0.249
9	H	0.105
10	H	0.105
11	H	0.155
12	H	0.155
13	H	0.111
14	H	0.111

	x	y	z
x	5.035	-0.451	0.000
y	-0.451	9.589	0.000
z	0.000	0.000	7.140

<r²>	193.141
(<r²>)^1/2	13.898

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

using model chemistry: B3LYPultrafine/6-31G**

States and conformations

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