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	hartrees
Energy at 0K	-303.692710
Energy at 298.15K	-303.702582
HF Energy	-303.692710
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3514	3445	2.95
2	A	3121	3060	13.79
3	A	3056	2996	10.81
4	A	2969	2910	5.93
5	A	1758	1723	194.84
6	A	1523	1493	14.86
7	A	1492	1463	0.38
8	A	1465	1436	5.57
9	A	1438	1410	7.67
10	A	1179	1156	0.07
11	A	1160	1137	1.11
12	A	1128	1106	7.09
13	A	908	890	0.41
14	A	542	531	78.38
15	A	434	426	34.88
16	A	221	217	2.90
17	A	182	178	0.16
18	A	74	73	0.26
19	B	3509	3440	5.29
20	B	3121	3060	5.30
21	B	3056	2996	72.35
22	B	2967	2909	156.28
23	B	1543	1513	218.56
24	B	1504	1474	15.18
25	B	1482	1453	119.29
26	B	1440	1412	12.89
27	B	1236	1212	255.14
28	B	1141	1118	36.14
29	B	1126	1104	10.43
30	B	1029	1008	1.89
31	B	732	717	18.42
32	B	725	710	33.12
33	B	499	489	111.44
34	B	320	314	42.88
35	B	116	114	7.93
36	B	83	81	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.103
O2	0.000	0.000	1.334
N3	0.000	1.166	-0.664
N4	0.000	-1.166	-0.664
C5	-0.262	2.434	0.007
C6	0.262	-2.434	0.007
H7	-0.406	1.077	-1.591
H8	0.406	-1.077	-1.591
H9	0.037	3.257	-0.656
H10	-0.037	-3.257	-0.656
H11	0.338	2.471	0.921
H12	-0.338	-2.471	0.921
H13	-1.322	2.563	0.289
H14	1.322	-2.563	0.289

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2310	1.3951	1.3951	2.4504	2.4504	2.0480	2.0480	3.3447	3.3447	2.6246	2.6246	2.8894	2.8894
O2	1.2310		2.3129	2.3129	2.7849	2.7849	3.1432	3.1432	3.8171	3.8171	2.5275	2.5275	3.0668	3.0668
N3	1.3951	2.3129		2.3311	1.4590	3.6713	1.0159	2.4606	2.0921	4.4230	2.0812	3.9812	2.1465	4.0687
N4	1.3951	2.3129	2.3311		3.6713	1.4590	2.4606	1.0159	4.4230	2.0921	3.9812	2.0812	4.0687	2.1465
C5	2.4504	2.7849	1.4590	3.6713		4.8970	2.1013	3.9156	1.0981	5.7346	1.0947	4.9902	1.1040	5.2497
C6	2.4504	2.7849	3.6713	1.4590	4.8970		3.9156	2.1013	5.7346	1.0981	4.9902	1.0947	5.2497	1.1040
H7	2.0480	3.1432	1.0159	2.4606	2.1013	3.9156		2.3026	2.4130	4.4497	2.9678	4.3480	2.5651	4.4463
H8	2.0480	3.1432	2.4606	1.0159	3.9156	2.1013	2.3026		4.4497	2.4130	4.3480	2.9678	4.4463	2.5651
H9	3.3447	3.8171	2.0921	4.4230	1.0981	5.7346	2.4130	4.4497		6.5150	1.7883	5.9530	1.7948	6.0346
H10	3.3447	3.8171	4.4230	2.0921	5.7346	1.0981	4.4497	2.4130	6.5150		5.9530	1.7883	6.0346	1.7948
H11	2.6246	2.5275	2.0812	3.9812	1.0947	4.9902	2.9678	4.3480	1.7883	5.9530		4.9873	1.7786	5.1673
H12	2.6246	2.5275	3.9812	2.0812	4.9902	1.0947	4.3480	2.9678	5.9530	1.7883	4.9873		5.1673	1.7786
H13	2.8894	3.0668	2.1465	4.0687	1.1040	5.2497	2.5651	4.4463	1.7948	6.0346	1.7786	5.1673		5.7668
H14	2.8894	3.0668	4.0687	2.1465	5.2497	1.1040	4.4463	2.5651	6.0346	1.7948	5.1673	1.7786	5.7668

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	118.846	C1	N3	H7	116.684
C1	N4	C6	118.846	C1	N4	H8	116.684
O2	C1	N3	123.295	O2	C1	N4	123.295
N3	C1	N4	113.411	N3	C5	H9	108.760
N3	C5	H11	108.635	N3	C5	H13	113.347
N4	C6	H10	108.760	N4	C6	H12	108.635
N4	C6	H14	113.347	C5	N3	H7	115.238
C6	N4	H8	115.238	H9	C5	H11	108.475
H9	C5	H13	109.277	H10	C6	H12	108.475
H10	C6	H14	109.277	H11	C5	H13	108.239
H12	C6	H14	108.239

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

using model chemistry: B97D3/6-31G*

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	0.725
2	O	-0.517
3	N	-0.604
4	N	-0.604
5	C	-0.315
6	C	-0.315
7	H	0.313
8	H	0.313
9	H	0.151
10	H	0.151
11	H	0.196
12	H	0.196
13	H	0.156
14	H	0.156

	x	y	z
x	5.094	-0.542	0.000
y	-0.542	9.839	0.000
z	0.000	0.000	7.285

<r²>	193.723
(<r²>)^1/2	13.918

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

using model chemistry: B97D3/6-31G*

States and conformations

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