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	hartrees
Energy at 0K	-302.137365
Energy at 298.15K	-302.147618
HF Energy	-302.137365
Nuclear repulsion energy	247.686865

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3637	3453	25.42
2	A	3175	3015	0.03
3	A	3109	2952	0.00
4	A	3055	2901	1.36
5	A	1757	1668	138.25
6	A	1591	1511	38.66
7	A	1578	1499	0.00
8	A	1529	1452	7.84
9	A	1468	1394	60.10
10	A	1203	1142	0.37
11	A	1199	1139	12.12
12	A	1174	1115	0.00
13	A	935	888	6.41
14	A	514	488	1.38
15	A	328	311	0.00
16	A	243	231	0.98
17	A	189	179	0.00
18	A	142	135	0.00
19	B	3628	3446	7.07
20	B	3174	3014	0.02
21	B	3109	2952	89.49
22	B	3053	2899	139.94
23	B	1614	1533	185.52
24	B	1579	1499	21.02
25	B	1546	1468	273.46
26	B	1477	1403	0.07
27	B	1278	1213	267.92
28	B	1180	1121	1.33
29	B	1172	1112	84.50
30	B	1063	1010	1.65
31	B	789	749	50.23
32	B	718	681	8.90
33	B	550	523	310.26
34	B	378	359	41.27
35	B	168	160	2.79
36	B	125	119	12.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.083
O2	0.000	0.000	1.328
N3	-0.000	1.157	-0.661
N4	0.000	-1.157	-0.661
C5	0.000	2.446	0.017
C6	0.000	-2.446	0.017
H7	0.002	1.129	-1.670
H8	-0.002	-1.129	-1.670
H9	0.893	3.032	-0.226
H10	-0.893	-3.032	-0.226
H11	-0.000	2.216	1.085
H12	0.000	-2.216	1.085
H13	-0.892	3.033	-0.227
H14	0.892	-3.033	-0.227

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2442	1.3758	1.3758	2.4465	2.4465	2.0856	2.0856	3.1760	3.1760	2.4320	2.4320	3.1766	3.1766
O2	1.2442		2.3006	2.3006	2.7745	2.7745	3.2034	3.2034	3.5220	3.5220	2.2295	2.2295	3.5229	3.5229
N3	1.3758	2.3006		2.3144	1.4559	3.6660	1.0099	2.4991	2.1219	4.3054	2.0417	3.7983	2.1219	4.3061
N4	1.3758	2.3006	2.3144		3.6660	1.4559	2.4991	1.0099	4.3054	2.1219	3.7983	2.0417	4.3061	2.1219
C5	2.4465	2.7745	1.4559	3.6660		4.8912	2.1404	3.9528	1.0958	5.5553	1.0919	4.7825	1.0957	5.5561
C6	2.4465	2.7745	3.6660	1.4559	4.8912		3.9528	2.1404	5.5553	1.0958	4.7825	1.0919	5.5561	1.0957
H7	2.0856	3.2034	1.0099	2.4991	2.1404	3.9528		2.2579	2.5500	4.4946	2.9619	4.3336	2.5512	4.4942
H8	2.0856	3.2034	2.4991	1.0099	3.9528	2.1404	2.2579		4.4946	2.5500	4.3336	2.9619	4.4942	2.5512
H9	3.1760	3.5220	2.1219	4.3054	1.0958	5.5553	2.5500	4.4946		6.3218	1.7838	5.4827	1.7853	6.0651
H10	3.1760	3.5220	4.3054	2.1219	5.5553	1.0958	4.4946	2.5500	6.3218		5.4827	1.7838	6.0651	1.7853
H11	2.4320	2.2295	2.0417	3.7983	1.0919	4.7825	2.9619	4.3336	1.7838	5.4827		4.4324	1.7839	5.4837
H12	2.4320	2.2295	3.7983	2.0417	4.7825	1.0919	4.3336	2.9619	5.4827	1.7838	4.4324		5.4837	1.7839
H13	3.1766	3.5229	2.1219	4.3061	1.0957	5.5561	2.5512	4.4942	1.7853	6.0651	1.7839	5.4837		6.3229
H14	3.1766	3.5229	4.3061	2.1219	5.5561	1.0957	4.4942	2.5512	6.0651	1.7853	5.4837	1.7839	6.3229

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	119.497	C1	N3	H7	121.142
C1	N4	C6	119.497	C1	N4	H8	121.142
O2	C1	N3	122.745	O2	C1	N4	122.745
N3	C1	N4	114.509	N3	C5	H9	111.745
N3	C5	H11	105.631	N3	C5	H13	111.745
N4	C6	H10	111.745	N4	C6	H12	105.631
N4	C6	H14	111.745	C5	N3	H7	119.361
C6	N4	H8	119.361	H9	C5	H11	109.256
H9	C5	H13	109.106	H10	C6	H12	109.256
H10	C6	H14	109.106	H11	C5	H13	109.265
H12	C6	H14	109.265

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

using model chemistry: mPW1PW91/3-21G*

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	0.954
2	O	-0.557
3	N	-0.763
4	N	-0.763
5	C	-0.447
6	C	-0.447
7	H	0.317
8	H	0.317
9	H	0.213
10	H	0.213
11	H	0.268
12	H	0.268
13	H	0.213
14	H	0.213

<r²>	192.691
(<r²>)^1/2	13.881

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

using model chemistry: mPW1PW91/3-21G*

States and conformations

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