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	hartrees
Energy at 0K	-57.489973
Energy at 298.15K	-57.499821
HF Energy	-57.489973
Nuclear repulsion energy	136.471230

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3608	3516	4.93
2	A	3131	3051	3.68
3	A	3052	2974	0.00
4	A	2985	2909	1.33
5	A	1650	1608	185.32
6	A	1542	1502	51.56
7	A	1527	1488	0.00
8	A	1490	1452	13.58
9	A	1454	1417	69.61
10	A	1185	1155	0.20
11	A	1169	1139	22.98
12	A	1153	1124	0.00
13	A	899	876	7.04
14	A	486	473	1.68
15	A	315	307	0.00
16	A	229	223	2.19
17	A	158	154	0.00
18	A	78	76	0.00
19	B	3600	3508	8.34
20	B	3131	3051	0.99
21	B	3052	2975	128.15
22	B	2983	2907	196.74
23	B	1569	1529	269.87
24	B	1528	1489	18.98
25	B	1508	1469	175.29
26	B	1464	1427	3.71
27	B	1260	1228	302.22
28	B	1160	1131	1.31
29	B	1154	1124	37.23
30	B	1028	1002	0.25
31	B	721	703	15.35
32	B	677	659	3.66
33	B	530	517	284.07
34	B	348	339	30.70
35	B	127	124	14.29
36	B	95	93	1.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.095
O2	0.000	0.000	1.366
N3	0.000	1.180	-0.654
N4	0.000	-1.180	-0.654
C5	0.000	2.503	-0.004
C6	-0.000	-2.503	-0.004
H7	-0.000	1.135	-1.665
H8	0.000	-1.135	-1.665
H9	0.895	3.080	-0.276
H10	-0.895	-3.080	-0.276
H11	0.000	2.336	1.075
H12	-0.000	-2.336	1.075
H13	-0.895	3.080	-0.275
H14	0.895	-3.080	-0.275

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2711	1.3979	1.3979	2.5045	2.5045	2.0945	2.0945	3.2285	3.2285	2.5338	2.5338	3.2284	3.2284
O2	1.2711		2.3397	2.3397	2.8532	2.8532	3.2369	3.2369	3.6029	3.6029	2.3544	2.3544	3.6027	3.6027
N3	1.3979	2.3397		2.3603	1.4735	3.7396	1.0121	2.5262	2.1337	4.3693	2.0806	3.9189	2.1337	4.3693
N4	1.3979	2.3397	2.3603		3.7396	1.4735	2.5262	1.0121	4.3693	2.1337	3.9189	2.0806	4.3693	2.1337
C5	2.5045	2.8532	1.4735	3.7396		5.0051	2.1516	3.9988	1.0988	5.6601	1.0926	4.9580	1.0988	5.6600
C6	2.5045	2.8532	3.7396	1.4735	5.0051		3.9988	2.1516	5.6601	1.0988	4.9580	1.0926	5.6600	1.0988
H7	2.0945	3.2369	1.0121	2.5262	2.1516	3.9988		2.2698	2.5524	4.5271	2.9926	4.4229	2.5523	4.5273
H8	2.0945	3.2369	2.5262	1.0121	3.9988	2.1516	2.2698		4.5271	2.5524	4.4229	2.9926	4.5273	2.5523
H9	3.2285	3.6029	2.1337	4.3693	1.0988	5.6601	2.5524	4.5271		6.4143	1.7828	5.6535	1.7896	6.1595
H10	3.2285	3.6029	4.3693	2.1337	5.6601	1.0988	4.5271	2.5524	6.4143		5.6535	1.7828	6.1595	1.7896
H11	2.5338	2.3544	2.0806	3.9189	1.0926	4.9580	2.9926	4.4229	1.7828	5.6535		4.6728	1.7828	5.6533
H12	2.5338	2.3544	3.9189	2.0806	4.9580	1.0926	4.4229	2.9926	5.6535	1.7828	4.6728		5.6533	1.7828
H13	3.2284	3.6027	2.1337	4.3693	1.0988	5.6600	2.5523	4.5273	1.7896	6.1595	1.7828	5.6533		6.4141
H14	3.2284	3.6027	4.3693	2.1337	5.6600	1.0988	4.5273	2.5523	6.1595	1.7896	5.6533	1.7828	6.4141

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	121.421	C1	N3	H7	119.848
C1	N4	C6	121.421	C1	N4	H8	119.848
O2	C1	N3	122.409	O2	C1	N4	122.409
N3	C1	N4	115.181	N3	C5	H9	111.259
N3	C5	H11	107.423	N3	C5	H13	111.260
N4	C6	H10	111.259	N4	C6	H12	107.423
N4	C6	H14	111.260	C5	N3	H7	118.731
C6	N4	H8	118.731	H9	C5	H11	108.894
H9	C5	H13	109.045	H10	C6	H12	108.894
H10	C6	H14	109.045	H11	C5	H13	108.894
H12	C6	H14	108.894

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

using model chemistry: B3LYP/CEP-121G

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	-0.001
2	O	-0.244
3	N	-0.299
4	N	-0.299
5	C	-0.389
6	C	-0.389
7	H	0.284
8	H	0.284
9	H	0.156
10	H	0.156
11	H	0.215
12	H	0.215
13	H	0.156
14	H	0.156

<r²>	164.360
(<r²>)^1/2	12.820

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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