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	hartrees
Energy at 0K	-303.784801
Energy at 298.15K	-303.794927
HF Energy	-303.784801
Nuclear repulsion energy	248.479642

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3658	3470	18.94
2	A	3197	3032	13.10
3	A	3147	2985	10.63
4	A	3063	2905	6.22
5	A	1847	1752	241.22
6	A	1561	1480	19.46
7	A	1529	1450	0.08
8	A	1515	1437	4.18
9	A	1487	1410	3.31
10	A	1235	1171	1.14
11	A	1210	1148	2.24
12	A	1165	1105	5.06
13	A	951	902	1.18
14	A	553	524	79.50
15	A	441	418	52.78
16	A	237	225	3.28
17	A	200	189	0.01
18	A	93	88	0.10
19	B	3656	3467	10.77
20	B	3197	3032	7.48
21	B	3147	2985	52.98
22	B	3062	2904	108.46
23	B	1607	1524	415.42
24	B	1542	1463	4.30
25	B	1523	1444	70.67
26	B	1492	1415	6.26
27	B	1300	1233	193.80
28	B	1183	1122	14.67
29	B	1164	1104	11.24
30	B	1083	1027	0.99
31	B	778	738	40.24
32	B	744	706	18.47
33	B	498	473	122.97
34	B	330	313	45.85
35	B	131	124	9.24
36	B	104	99	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.092
O2	0.000	0.000	1.312
N3	0.000	1.158	-0.664
N4	0.000	-1.158	-0.664
C5	-0.193	2.423	0.019
C6	0.193	-2.423	0.019
H7	-0.416	1.085	-1.581
H8	0.416	-1.085	-1.581
H9	0.015	3.236	-0.682
H10	-0.015	-3.236	-0.682
H11	0.509	2.485	0.852
H12	-0.509	-2.485	0.852
H13	-1.207	2.541	0.421
H14	1.207	-2.541	0.421

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2200	1.3826	1.3826	2.4319	2.4319	2.0369	2.0369	3.3272	3.3272	2.6479	2.6479	2.8325	2.8325
O2	1.2200		2.2899	2.2899	2.7534	2.7534	3.1176	3.1176	3.8008	3.8008	2.5780	2.5780	2.9510	2.9510
N3	1.3826	2.2899		2.3158	1.4503	3.6505	1.0098	2.4589	2.0782	4.3939	2.0775	3.9782	2.1324	4.0394
N4	1.3826	2.2899	2.3158		3.6505	1.4503	2.4589	1.0098	4.3939	2.0782	3.9782	2.0775	4.0394	2.1324
C5	2.4319	2.7534	1.4503	3.6505		4.8615	2.0972	3.9036	1.0928	5.7050	1.0908	4.9883	1.0977	5.1735
C6	2.4319	2.7534	3.6505	1.4503	4.8615		3.9036	2.0972	5.7050	1.0928	4.9883	1.0908	5.1735	1.0977
H7	2.0369	3.1176	1.0098	2.4589	2.0972	3.9036		2.3245	2.3706	4.4320	2.9549	4.3212	2.5987	4.4489
H8	2.0369	3.1176	2.4589	1.0098	3.9036	2.0972	2.3245		4.4320	2.3706	4.3212	2.9549	4.4489	2.5987
H9	3.3272	3.8008	2.0782	4.3939	1.0928	5.7050	2.3706	4.4320		6.4720	1.7772	5.9460	1.7866	6.0010
H10	3.3272	3.8008	4.3939	2.0782	5.7050	1.0928	4.4320	2.3706	6.4720		5.9460	1.7772	6.0010	1.7866
H11	2.6479	2.5780	2.0775	3.9782	1.0908	4.9883	2.9549	4.3212	1.7772	5.9460		5.0732	1.7703	5.0927
H12	2.6479	2.5780	3.9782	2.0775	4.9883	1.0908	4.3212	2.9549	5.9460	1.7772	5.0732		5.0927	1.7703
H13	2.8325	2.9510	2.1324	4.0394	1.0977	5.1735	2.5987	4.4489	1.7866	6.0010	1.7703	5.0927		5.6266
H14	2.8325	2.9510	4.0394	2.1324	5.1735	1.0977	4.4489	2.5987	6.0010	1.7866	5.0927	1.7703	5.6266

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	118.261	C1	N3	H7	115.859
C1	N4	C6	118.261	C1	N4	H8	115.859
O2	C1	N3	123.125	O2	C1	N4	123.125
N3	C1	N4	113.749	N3	C5	H9	108.796
N3	C5	H11	108.857	N3	C5	H13	112.896
N4	C6	H10	108.796	N4	C6	H12	108.857
N4	C6	H14	112.896	C5	N3	H7	115.805
C6	N4	H8	115.805	H9	C5	H11	108.955
H9	C5	H13	109.296	H10	C6	H12	108.955
H10	C6	H14	109.296	H11	C5	H13	107.973
H12	C6	H14	107.973

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

using model chemistry: wB97X-D/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	0.769
2	O	-0.540
3	N	-0.653
4	N	-0.653
5	C	-0.347
6	C	-0.347
7	H	0.337
8	H	0.337
9	H	0.167
10	H	0.167
11	H	0.208
12	H	0.208
13	H	0.174
14	H	0.174

	x	y	z
x	4.955	-0.345	0.000
y	-0.345	8.951	0.000
z	0.000	0.000	7.027

<r²>	191.213
(<r²>)^1/2	13.828

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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