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	hartrees
Energy at 0K	-304.008915
Energy at 298.15K	-304.018830
HF Energy	-304.008915
Nuclear repulsion energy	248.091516

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3614	3497	21.99
2	A	3133	3031	11.16
3	A	3089	2989	7.79
4	A	3014	2916	6.28
5	A	1745	1688	277.40
6	A	1529	1480	21.03
7	A	1495	1447	1.17
8	A	1478	1430	4.95
9	A	1451	1404	10.68
10	A	1197	1159	0.10
11	A	1174	1136	2.29
12	A	1145	1108	5.18
13	A	920	890	2.93
14	A	510	494	27.73
15	A	380	368	51.01
16	A	221	213	4.89
17	A	178	172	0.01
18	A	89	87	0.09
19	B	3609	3491	6.94
20	B	3133	3031	3.80
21	B	3089	2989	47.63
22	B	3013	2915	117.07
23	B	1559	1508	347.15
24	B	1512	1462	4.55
25	B	1485	1437	68.06
26	B	1453	1406	12.76
27	B	1261	1220	237.22
28	B	1155	1118	34.43
29	B	1144	1106	0.69
30	B	1033	999	1.46
31	B	772	747	12.88
32	B	721	698	17.49
33	B	468	453	114.37
34	B	317	307	41.36
35	B	118	115	11.53
36	B	98	95	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.096
O2	0.000	0.000	1.317
N3	0.000	1.160	-0.652
N4	0.000	-1.160	-0.652
C5	-0.198	2.439	0.010
C6	0.198	-2.439	0.010
H7	-0.328	1.091	-1.600
H8	0.328	-1.091	-1.600
H9	0.055	3.238	-0.685
H10	-0.055	-3.238	-0.685
H11	0.460	2.501	0.872
H12	-0.460	-2.501	0.872
H13	-1.225	2.580	0.359
H14	1.225	-2.580	0.359

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2209	1.3799	1.3799	2.4486	2.4486	2.0428	2.0428	3.3308	3.3308	2.6585	2.6585	2.8682	2.8682
O2	1.2209		2.2846	2.2846	2.7740	2.7740	3.1311	3.1311	3.8067	3.8067	2.5810	2.5810	3.0125	3.0125
N3	1.3799	2.2846		2.3202	1.4535	3.6648	1.0060	2.4645	2.0784	4.3981	2.0810	3.9918	2.1302	4.0633
N4	1.3799	2.2846	2.3202		3.6648	1.4535	2.4645	1.0060	4.3981	2.0784	3.9918	2.0810	4.0633	2.1302
C5	2.4486	2.7740	1.4535	3.6648		4.8941	2.1041	3.9152	1.0886	5.7207	1.0866	5.0211	1.0935	5.2286
C6	2.4486	2.7740	3.6648	1.4535	4.8941		3.9152	2.1041	5.7207	1.0886	5.0211	1.0866	5.2286	1.0935
H7	2.0428	3.1311	1.0060	2.4645	2.1041	3.9152		2.2781	2.3649	4.4324	2.9532	4.3621	2.6190	4.4412
H8	2.0428	3.1311	2.4645	1.0060	3.9152	2.1041	2.2781		4.4324	2.3649	4.3621	2.9532	4.4412	2.6190
H9	3.3308	3.8067	2.0784	4.3981	1.0886	5.7207	2.3649	4.4324		6.4760	1.7699	5.9679	1.7777	6.0251
H10	3.3308	3.8067	4.3981	2.0784	5.7207	1.0886	4.4324	2.3649	6.4760		5.9679	1.7699	6.0251	1.7777
H11	2.6585	2.5810	2.0810	3.9918	1.0866	5.0211	2.9532	4.3621	1.7699	5.9679		5.0850	1.7635	5.1635
H12	2.6585	2.5810	3.9918	2.0810	5.0211	1.0866	4.3621	2.9532	5.9679	1.7699	5.0850		5.1635	1.7635
H13	2.8682	3.0125	2.1302	4.0633	1.0935	5.2286	2.6190	4.4412	1.7777	6.0251	1.7635	5.1635		5.7123
H14	2.8682	3.0125	4.0633	2.1302	5.2286	1.0935	4.4412	2.6190	6.0251	1.7777	5.1635	1.7635	5.7123

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	119.549	C1	N3	H7	116.914
C1	N4	C6	119.549	C1	N4	H8	116.914
O2	C1	N3	122.788	O2	C1	N4	122.788
N3	C1	N4	114.425	N3	C5	H9	108.844
N3	C5	H11	109.171	N3	C5	H13	112.749
N4	C6	H10	108.844	N4	C6	H12	109.171
N4	C6	H14	112.749	C5	N3	H7	116.445
C6	N4	H8	116.445	H9	C5	H11	108.913
H9	C5	H13	109.116	H10	C6	H12	108.913
H10	C6	H14	109.116	H11	C5	H13	107.982
H12	C6	H14	107.982

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

using model chemistry: B3LYP/aug-cc-pVTZ

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	0.356
2	O	-0.663
3	N	-0.008
4	N	-0.008
5	C	-0.652
6	C	-0.652
7	H	0.032
8	H	0.032
9	H	0.265
10	H	0.265
11	H	0.304
12	H	0.304
13	H	0.212
14	H	0.212

	x	y	z
x	6.931	-0.424	0.000
y	-0.424	11.463	0.000
z	0.000	0.000	8.842

<r²>	193.472
(<r²>)^1/2	13.909

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

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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