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	hartrees
Energy at 0K	-303.852461
Energy at 298.15K	-303.862407
HF Energy	-303.852461
Nuclear repulsion energy	248.467156

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3652	3500	23.60
2	A	3185	3052	7.26
3	A	3132	3002	8.02
4	A	3045	2918	3.85
5	A	1781	1707	278.49
6	A	1524	1461	23.02
7	A	1477	1416	0.01
8	A	1470	1409	0.65
9	A	1427	1368	9.21
10	A	1216	1165	1.40
11	A	1184	1135	2.95
12	A	1137	1089	5.68
13	A	931	892	3.05
14	A	525	503	32.49
15	A	392	375	52.35
16	A	224	214	4.22
17	A	181	173	0.01
18	A	81	78	0.28
19	B	3649	3496	8.16
20	B	3185	3052	3.04
21	B	3132	3002	48.38
22	B	3044	2917	128.38
23	B	1585	1519	425.71
24	B	1490	1427	3.11
25	B	1469	1408	54.38
26	B	1432	1372	5.76
27	B	1271	1218	189.17
28	B	1150	1102	12.53
29	B	1137	1089	13.14
30	B	1072	1027	1.16
31	B	773	741	10.87
32	B	725	695	20.80
33	B	480	460	114.43
34	B	322	309	42.90
35	B	122	116	11.09
36	B	89	86	0.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.094
O2	0.000	0.000	1.317
N3	0.000	1.158	-0.654
N4	0.000	-1.158	-0.654
C5	-0.213	2.426	0.011
C6	0.213	-2.426	0.011
H7	-0.345	1.082	-1.599
H8	0.345	-1.082	-1.599
H9	0.122	3.236	-0.646
H10	-0.122	-3.236	-0.646
H11	0.381	2.443	0.928
H12	-0.381	-2.443	0.928
H13	-1.265	2.594	0.284
H14	1.265	-2.594	0.284

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2232	1.3784	1.3784	2.4367	2.4367	2.0382	2.0382	3.3218	3.3218	2.6098	2.6098	2.8925	2.8925
O2	1.2232		2.2859	2.2859	2.7635	2.7635	3.1289	3.1289	3.7868	3.7868	2.5031	2.5031	3.0656	3.0656
N3	1.3784	2.2859		2.3161	1.4473	3.6514	1.0086	2.4557	2.0816	4.3958	2.0736	3.9519	2.1313	4.0693
N4	1.3784	2.2859	2.3161		3.6514	1.4473	2.4557	1.0086	4.3958	2.0816	3.9519	2.0736	4.0693	2.1313
C5	2.4367	2.7635	1.4473	3.6514		4.8706	2.1008	3.8998	1.0952	5.7008	1.0931	4.9577	1.1003	5.2403
C6	2.4367	2.7635	3.6514	1.4473	4.8706		3.8998	2.1008	5.7008	1.0952	4.9577	1.0931	5.2403	1.1003
H7	2.0382	3.1289	1.0086	2.4557	2.1008	3.8998		2.2718	2.4010	4.4277	2.9605	4.3375	2.5837	4.4330
H8	2.0382	3.1289	2.4557	1.0086	3.8998	2.1008	2.2718		4.4277	2.4010	4.3375	2.9605	4.4330	2.5837
H9	3.3218	3.7868	2.0816	4.3958	1.0952	5.7008	2.4010	4.4277		6.4767	1.7817	5.9148	1.7891	6.0135
H10	3.3218	3.7868	4.3958	2.0816	5.7008	1.0952	4.4277	2.4010	6.4767		5.9148	1.7817	6.0135	1.7891
H11	2.6098	2.5031	2.0736	3.9519	1.0931	4.9577	2.9605	4.3375	1.7817	5.9148		4.9455	1.7747	5.1547
H12	2.6098	2.5031	3.9519	2.0736	4.9577	1.0931	4.3375	2.9605	5.9148	1.7817	4.9455		5.1547	1.7747
H13	2.8925	3.0656	2.1313	4.0693	1.1003	5.2403	2.5837	4.4330	1.7891	6.0135	1.7747	5.1547		5.7725
H14	2.8925	3.0656	4.0693	2.1313	5.2403	1.1003	4.4330	2.5837	6.0135	1.7891	5.1547	1.7747	5.7725

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	119.140	C1	N3	H7	116.408
C1	N4	C6	119.140	C1	N4	H8	116.408
O2	C1	N3	122.844	O2	C1	N4	122.844
N3	C1	N4	114.311	N3	C5	H9	109.124
N3	C5	H11	108.620	N3	C5	H13	112.851
N4	C6	H10	109.124	N4	C6	H12	108.620
N4	C6	H14	112.851	C5	N3	H7	116.471
C6	N4	H8	116.471	H9	C5	H11	109.009
H9	C5	H13	109.148	H10	C6	H12	109.009
H10	C6	H14	109.148	H11	C5	H13	108.019
H12	C6	H14	108.019

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

using model chemistry: mPW1PW91/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	0.761
2	O	-0.567
3	N	-0.212
4	N	-0.212
5	C	0.729
6	C	0.729
7	H	-0.152
8	H	-0.152
9	H	-0.230
10	H	-0.230
11	H	-0.129
12	H	-0.129
13	H	-0.104
14	H	-0.104

	x	y	z
x	6.848	-0.444	0.000
y	-0.444	11.308	0.000
z	0.000	0.000	8.665

<r²>	192.214
(<r²>)^1/2	13.864

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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