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	hartrees
Energy at 0K	-303.742825
Energy at 298.15K	-303.752782
HF Energy	-303.742825
Nuclear repulsion energy	245.709206

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3721	3721	23.38
2	A	3210	3210	3.98
3	A	3146	3146	0.68
4	A	3067	3067	1.75
5	A	1723	1723	238.97
6	A	1569	1569	64.10
7	A	1551	1551	0.17
8	A	1522	1522	3.11
9	A	1497	1497	54.16
10	A	1237	1237	4.93
11	A	1204	1204	22.77
12	A	1178	1178	0.12
13	A	935	935	9.85
14	A	506	506	1.51
15	A	347	347	1.22
16	A	250	250	2.29
17	A	165	165	0.03
18	A	67	67	0.00
19	B	3716	3716	10.55
20	B	3209	3209	2.17
21	B	3146	3146	109.57
22	B	3065	3065	176.11
23	B	1611	1611	446.76
24	B	1552	1552	29.96
25	B	1533	1533	116.41
26	B	1503	1503	1.08
27	B	1302	1302	209.36
28	B	1184	1184	1.92
29	B	1182	1182	39.88
30	B	1076	1076	0.03
31	B	763	763	36.95
32	B	701	701	3.35
33	B	559	559	317.28
34	B	375	375	28.92
35	B	131	131	15.80
36	B	81	81	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.100
O2	0.000	0.000	1.355
N3	0.000	1.167	-0.646
N4	0.000	-1.167	-0.646
C5	0.019	2.478	-0.009
C6	-0.019	-2.478	-0.009
H7	0.030	1.119	-1.653
H8	-0.030	-1.119	-1.653
H9	0.962	3.005	-0.200
H10	-0.962	-3.005	-0.200
H11	-0.081	2.326	1.067
H12	0.081	-2.326	1.067
H13	-0.815	3.097	-0.357
H14	0.815	-3.097	-0.357

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2553	1.3849	1.3849	2.4809	2.4809	2.0800	2.0800	3.1690	3.1690	2.5200	2.5200	3.2349	3.2349
O2	1.2553		2.3168	2.3168	2.8292	2.8292	3.2099	3.2099	3.5173	3.5173	2.3450	2.3450	3.6316	3.6316
N3	1.3849	2.3168		2.3332	1.4585	3.7004	1.0083	2.4976	2.1220	4.3039	2.0701	3.8908	2.1152	4.3504
N4	1.3849	2.3168	2.3332		3.7004	1.4585	2.4976	1.0083	4.3039	2.1220	3.8908	2.0701	4.3504	2.1152
C5	2.4809	2.8292	1.4585	3.7004		4.9570	2.1333	3.9555	1.0963	5.5734	1.0913	4.9236	1.0954	5.6426
C6	2.4809	2.8292	3.7004	1.4585	4.9570		3.9555	2.1333	5.5734	1.0963	4.9236	1.0913	5.6426	1.0954
H7	2.0800	3.2099	1.0083	2.4976	2.1333	3.9555		2.2388	2.5564	4.4833	2.9777	4.3894	2.5111	4.4798
H8	2.0800	3.2099	2.4976	1.0083	3.9555	2.1333	2.2388		4.4833	2.5564	4.3894	2.9777	4.4798	2.5111
H9	3.1690	3.5173	2.1220	4.3039	1.0963	5.5734	2.5564	4.4833		6.3097	1.7757	5.5492	1.7862	6.1054
H10	3.1690	3.5173	4.3039	2.1220	5.5734	1.0963	4.4833	2.5564	6.3097		5.5492	1.7757	6.1054	1.7862
H11	2.5200	2.3450	2.0701	3.8908	1.0913	4.9236	2.9777	4.3894	1.7757	5.5492		4.6543	1.7782	5.6778
H12	2.5200	2.3450	3.8908	2.0701	4.9236	1.0913	4.3894	2.9777	5.5492	1.7757	4.6543		5.6778	1.7782
H13	3.2349	3.6316	2.1152	4.3504	1.0954	5.6426	2.5111	4.4798	1.7862	6.1054	1.7782	5.6778		6.4048
H14	3.2349	3.6316	4.3504	2.1152	5.6426	1.0954	4.4798	2.5111	6.1054	1.7862	5.6778	1.7782	6.4048

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	121.477	C1	N3	H7	119.885
C1	N4	C6	121.477	C1	N4	H8	119.885
O2	C1	N3	122.609	O2	C1	N4	122.609
N3	C1	N4	114.782	N3	C5	H9	111.531
N3	C5	H11	107.683	N3	C5	H13	111.030
N4	C6	H10	111.531	N4	C6	H12	107.683
N4	C6	H14	111.030	C5	N3	H7	118.577
C6	N4	H8	118.577	H9	C5	H11	108.530
H9	C5	H13	109.170	H10	C6	H12	108.530
H10	C6	H14	109.170	H11	C5	H13	108.818
H12	C6	H14	108.818

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

using model chemistry: wB97X-D/SDD

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	0.413
2	O	-0.376
3	N	-0.470
4	N	-0.470
5	C	-0.550
6	C	-0.550
7	H	0.309
8	H	0.309
9	H	0.210
10	H	0.210
11	H	0.275
12	H	0.275
13	H	0.208
14	H	0.208

	x	y	z
x	4.875	0.060	0.000
y	0.060	9.099	0.000
z	0.000	0.000	7.029

<r²>	196.798
(<r²>)^1/2	14.028

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

using model chemistry: wB97X-D/SDD

States and conformations

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