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	hartrees
Energy at 0K	-303.811343
Energy at 298.15K	-303.821516
HF Energy	-303.811343
Nuclear repulsion energy	248.273705

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3678	3504	31.77
2	A	3184	3033	14.01
3	A	3141	2992	8.30
4	A	3055	2910	7.24
5	A	1808	1722	318.65
6	A	1544	1471	21.34
7	A	1508	1437	1.01
8	A	1497	1426	3.82
9	A	1468	1399	4.93
10	A	1228	1169	1.67
11	A	1203	1146	2.04
12	A	1158	1103	4.32
13	A	945	900	2.92
14	A	530	505	47.27
15	A	403	384	69.94
16	A	229	218	4.75
17	A	192	183	0.05
18	A	131	125	0.09
19	B	3675	3501	11.67
20	B	3184	3033	6.32
21	B	3141	2992	46.03
22	B	3054	2909	108.88
23	B	1592	1517	478.15
24	B	1527	1454	1.22
25	B	1499	1428	55.91
26	B	1473	1403	7.12
27	B	1290	1229	178.75
28	B	1175	1120	16.46
29	B	1157	1102	4.53
30	B	1073	1022	1.12
31	B	778	741	22.60
32	B	732	698	16.42
33	B	472	450	129.31
34	B	319	304	46.30
35	B	136	130	0.77
36	B	131	124	10.51

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.096
O2	0.000	0.000	1.316
N3	0.000	1.161	-0.658
N4	0.000	-1.161	-0.658
C5	-0.196	2.435	0.014
C6	0.196	-2.435	0.014
H7	-0.382	1.094	-1.589
H8	0.382	-1.094	-1.589
H9	0.025	3.239	-0.692
H10	-0.025	-3.239	-0.692
H11	0.506	2.504	0.844
H12	-0.506	-2.504	0.844
H13	-1.211	2.563	0.407
H14	1.211	-2.563	0.407

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2209	1.3837	1.3837	2.4440	2.4440	2.0448	2.0448	3.3332	3.3332	2.6618	2.6618	2.8519	2.8519
O2	1.2209		2.2900	2.2900	2.7684	2.7684	3.1281	3.1281	3.8111	3.8111	2.5977	2.5977	2.9769	2.9769
N3	1.3837	2.2900		2.3215	1.4533	3.6629	1.0089	2.4697	2.0784	4.3996	2.0772	3.9925	2.1372	4.0580
N4	1.3837	2.2900	2.3215		3.6629	1.4533	2.4697	1.0089	4.3996	2.0784	3.9925	2.0772	4.0580	2.1372
C5	2.4440	2.7684	1.4533	3.6629		4.8853	2.0974	3.9189	1.0923	5.7198	1.0896	5.0175	1.0965	5.2070
C6	2.4440	2.7684	3.6629	1.4533	4.8853		3.9189	2.0974	5.7198	1.0923	5.0175	1.0896	5.2070	1.0965
H7	2.0448	3.1281	1.0089	2.4697	2.0974	3.9189		2.3186	2.3595	4.4394	2.9487	4.3454	2.6132	4.4611
H8	2.0448	3.1281	2.4697	1.0089	3.9189	2.0974	2.3186		4.4394	2.3595	4.3454	2.9487	4.4611	2.6132
H9	3.3332	3.8111	2.0784	4.3996	1.0923	5.7198	2.3595	4.4394		6.4776	1.7697	5.9681	1.7871	6.0229
H10	3.3332	3.8111	4.3996	2.0784	5.7198	1.0923	4.4394	2.3595	6.4776		5.9681	1.7697	6.0229	1.7871
H11	2.6618	2.5977	2.0772	3.9925	1.0896	5.0175	2.9487	4.3454	1.7697	5.9681		5.1088	1.7729	5.1342
H12	2.6618	2.5977	3.9925	2.0772	5.0175	1.0896	4.3454	2.9487	5.9681	1.7697	5.1088		5.1342	1.7729
H13	2.8519	2.9769	2.1372	4.0580	1.0965	5.2070	2.6132	4.4611	1.7871	6.0229	1.7729	5.1342		5.6695
H14	2.8519	2.9769	4.0580	2.1372	5.2070	1.0965	4.4611	2.6132	6.0229	1.7871	5.1342	1.7729	5.6695

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	118.948	C1	N3	H7	116.571
C1	N4	C6	118.948	C1	N4	H8	116.571
O2	C1	N3	122.978	O2	C1	N4	122.978
N3	C1	N4	114.045	N3	C5	H9	108.633
N3	C5	H11	108.698	N3	C5	H13	113.158
N4	C6	H10	108.633	N4	C6	H12	108.698
N4	C6	H14	113.158	C5	N3	H7	115.643
C6	N4	H8	115.643	H9	C5	H11	108.399
H9	C5	H13	109.462	H10	C6	H12	108.399
H10	C6	H14	109.462	H11	C5	H13	108.384
H12	C6	H14	108.384

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

using model chemistry: wB97X-D/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	0.479
2	O	-0.585
3	N	-0.446
4	N	-0.446
5	C	-0.297
6	C	-0.297
7	H	0.300
8	H	0.300
9	H	0.147
10	H	0.147
11	H	0.188
12	H	0.188
13	H	0.162
14	H	0.162

	x	y	z
x	5.235	-0.433	0.000
y	-0.433	9.473	0.000
z	0.000	0.000	7.126

<r²>	192.306
(<r²>)^1/2	13.867

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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