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	hartrees
Energy at 0K	-303.640251
Energy at 298.15K	-303.650386
HF Energy	-303.328333
Nuclear repulsion energy	248.171099

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3631	3631	10.46
2	A	3186	3186	13.12
3	A	3130	3130	11.30
4	A	3048	3048	5.25
5	A	1787	1787	230.13
6	A	1562	1562	20.82
7	A	1529	1529	0.41
8	A	1509	1509	4.86
9	A	1478	1478	10.02
10	A	1214	1214	0.09
11	A	1190	1190	0.81
12	A	1160	1160	9.11
13	A	933	933	0.57
14	A	560	560	105.07
15	A	449	449	39.72
16	A	229	229	3.09
17	A	193	193	0.13
18	A	96	96	0.34
19	B	3628	3628	8.01
20	B	3186	3186	6.58
21	B	3130	3130	64.37
22	B	3047	3047	129.67
23	B	1589	1589	304.30
24	B	1541	1541	13.91
25	B	1520	1520	88.82
26	B	1482	1482	7.81
27	B	1274	1274	245.73
28	B	1173	1173	29.61
29	B	1162	1162	10.15
30	B	1054	1054	1.13
31	B	772	772	34.46
32	B	744	744	21.33
33	B	514	514	117.02
34	B	328	328	44.79
35	B	125	125	8.17
36	B	105	105	0.48

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.097
O2	0.000	0.000	1.317
N3	0.000	1.159	-0.665
N4	0.000	-1.159	-0.665
C5	-0.234	2.425	0.015
C6	0.234	-2.425	0.015
H7	-0.420	1.074	-1.577
H8	0.420	-1.074	-1.577
H9	0.051	3.241	-0.648
H10	-0.051	-3.241	-0.648
H11	0.387	2.460	0.906
H12	-0.387	-2.460	0.906
H13	-1.276	2.556	0.324
H14	1.276	-2.556	0.324

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2197	1.3872	1.3872	2.4373	2.4373	2.0335	2.0335	3.3262	3.3262	2.6183	2.6183	2.8657	2.8657
O2	1.2197		2.2959	2.2959	2.7620	2.7620	3.1157	3.1157	3.7908	3.7908	2.5239	2.5239	3.0244	3.0244
N3	1.3872	2.2959		2.3182	1.4555	3.6551	1.0082	2.4491	2.0828	4.4006	2.0760	3.9642	2.1346	4.0506
N4	1.3872	2.2959	2.3182		3.6551	1.4555	2.4491	1.0082	4.4006	2.0828	3.9642	2.0760	4.0506	2.1346
C5	2.4373	2.7620	1.4555	3.6551		4.8718	2.0960	3.8996	1.0898	5.7075	1.0866	4.9676	1.0948	5.2136
C6	2.4373	2.7620	3.6551	1.4555	4.8718		3.8996	2.0960	5.7075	1.0898	4.9676	1.0866	5.2136	1.0948
H7	2.0335	3.1157	1.0082	2.4491	2.0960	3.8996		2.3076	2.4041	4.4299	2.9561	4.3197	2.5576	4.4354
H8	2.0335	3.1157	2.4491	1.0082	3.8996	2.0960	2.3076		4.4299	2.4041	4.3197	2.9561	4.4354	2.5576
H9	3.3262	3.7908	2.0828	4.4006	1.0898	5.7075	2.4041	4.4299		6.4832	1.7720	5.9255	1.7816	6.0046
H10	3.3262	3.7908	4.4006	2.0828	5.7075	1.0898	4.4299	2.4041	6.4832		5.9255	1.7720	6.0046	1.7816
H11	2.6183	2.5239	2.0760	3.9642	1.0866	4.9676	2.9561	4.3197	1.7720	5.9255		4.9805	1.7644	5.1273
H12	2.6183	2.5239	3.9642	2.0760	4.9676	1.0866	4.3197	2.9561	5.9255	1.7720	4.9805		5.1273	1.7644
H13	2.8657	3.0244	2.1346	4.0506	1.0948	5.2136	2.5576	4.4354	1.7816	6.0046	1.7644	5.1273		5.7135
H14	2.8657	3.0244	4.0506	2.1346	5.2136	1.0948	4.4354	2.5576	6.0046	1.7816	5.1273	1.7644	5.7135

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	118.029	C1	N3	H7	115.281
C1	N4	C6	118.029	C1	N4	H8	115.281
O2	C1	N3	123.325	O2	C1	N4	123.325
N3	C1	N4	113.350	N3	C5	H9	108.980
N3	C5	H11	108.635	N3	C5	H13	112.892
N4	C6	H10	108.980	N4	C6	H12	108.635
N4	C6	H14	112.892	C5	N3	H7	115.390
C6	N4	H8	115.390	H9	C5	H11	109.015
H9	C5	H13	109.277	H10	C6	H12	109.015
H10	C6	H14	109.277	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: B2PLYP/6-311G*

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	0.614
2	O	-0.406
3	N	-0.597
4	N	-0.597
5	C	-0.497
6	C	-0.497
7	H	0.324
8	H	0.324
9	H	0.210
10	H	0.210
11	H	0.245
12	H	0.245
13	H	0.212
14	H	0.212

	x	y	z
x	5.410	-0.436	0.000
y	-0.436	9.469	0.000
z	0.000	0.000	7.374

<r²>	192.281
(<r²>)^1/2	13.867

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

using model chemistry: B2PLYP/6-311G*

States and conformations

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