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	hartrees
Energy at 0K	-264.567956
Energy at 298.15K	-264.576085
Nuclear repulsion energy	182.171377

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3677	3531	24.98
2	A	3630	3486	30.29
3	A	3564	3423	15.33
4	A	3144	3019	18.43
5	A	3073	2951	43.79
6	A	3027	2907	48.18
7	A	1823	1751	417.37
8	A	1659	1593	122.30
9	A	1549	1487	27.40
10	A	1518	1457	7.59
11	A	1508	1448	50.61
12	A	1466	1407	26.57
13	A	1418	1362	167.66
14	A	1212	1164	1.79
15	A	1164	1117	11.54
16	A	1148	1103	28.75
17	A	1089	1045	32.76
18	A	892	857	3.86
19	A	777	746	79.05
20	A	614	589	48.03
21	A	584	561	167.75
22	A	543	521	14.98
23	A	494	474	43.01
24	A	400	384	100.88
25	A	279	268	3.12
26	A	154	147	4.87
27	A	103	99	4.28

Atom	x (Å)	y (Å)	z (Å)
C1	-1.879	0.053	0.094
H2	-2.083	0.817	-0.667
H3	-2.702	-0.665	0.053
H4	-1.886	0.536	1.080
H5	-0.630	-1.654	-0.053
N6	-0.637	-0.651	-0.180
C7	0.626	-0.113	-0.022
H8	-0.033	1.805	-0.453
H9	1.609	1.632	-0.061
N10	0.669	1.276	0.049
O11	1.628	-0.810	0.073

	C1	H2	H3	H4	H5	N6	C7	H8	H9	N10	O11
C1		1.0982	1.0926	1.0984	2.1195	1.4540	2.5132	2.6035	3.8322	2.8265	3.6117
H2	1.0982		1.7604	1.7809	2.9317	2.1182	2.9364	2.2860	3.8294	2.8804	4.1193
H3	1.0926	1.7604		1.7789	2.2980	2.0784	3.3741	3.6716	4.8861	3.8894	4.3325
H4	1.0984	1.7809	1.7789		2.7669	2.1352	2.8187	2.7190	3.8365	2.8524	3.8954
H5	2.1195	2.9317	2.2980	2.7669		1.0103	1.9876	3.5325	3.9759	3.2058	2.4140
N6	1.4540	2.1182	2.0784	2.1352	1.0103		1.3815	2.5441	3.2047	2.3387	2.2843
C7	2.5132	2.9364	3.3741	2.8187	1.9876	1.3815		2.0737	2.0035	1.3914	1.2239
H8	2.6035	2.2860	3.6716	2.7190	3.5325	2.5441	2.0737		1.6968	1.0121	3.1418
H9	3.8322	3.8294	4.8861	3.8365	3.9759	3.2047	2.0035	1.6968		1.0116	2.4451
N10	2.8265	2.8804	3.8894	2.8524	3.2058	2.3387	1.3914	1.0121	1.0116		2.2953
O11	3.6117	4.1193	4.3325	3.8954	2.4140	2.2843	1.2239	3.1418	2.4451	2.2953

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N6	H5	117.516	C1	N6	C7	124.804
H2	C1	H3	106.936	H2	C1	H4	108.338
H2	C1	N6	111.423	H3	C1	H4	108.562
H3	C1	N6	108.568	H4	C1	N6	112.812
H5	N6	C7	111.459	N6	C7	N10	115.003
N6	C7	O11	122.391	C7	N10	H8	118.406
C7	N10	H9	112.000	H8	N10	H9	113.961
N10	C7	O11	122.594

All results from a given calculation for C₂H₆N₂O (Urea, methyl-)

using model chemistry: B3LYP/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	CHELPG	ESP
1	C	-0.311	0.207	0.064
2	H	0.152	-0.012	0.023
3	H	0.166	0.033	0.065
4	H	0.170	0.004	0.043
5	H	0.336	0.347	0.340
6	N	-0.582	-0.685	-0.600
7	C	0.680	0.834	0.739
8	H	0.323	0.365	0.368
9	H	0.340	0.362	0.369
10	N	-0.750	-0.856	-0.842
11	O	-0.523	-0.599	-0.569

	x	y	z	Total
	-3.300	1.907	-0.672	3.871
CHELPG	-3.352	1.930	-0.733	3.937
AIM
ESP	-3.366	1.923	-0.752	3.949

	x	y	z
x	6.935	-0.102	0.172
y	-0.102	5.946	-0.092
z	0.172	-0.092	3.457

<r²>	119.187
(<r²>)^1/2	10.917

All results from a given calculation for C2H6N2O (Urea, methyl-)

using model chemistry: B3LYP/6-31G*

States and conformations

All results from a given calculation for C₂H₆N₂O (Urea, methyl-)