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	hartrees
Energy at 0K	-303.722478
Energy at 298.15K	-303.732355
HF Energy	-303.722478
Nuclear repulsion energy	246.466577

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3553	3492	10.20
2	A	3111	3057	14.31
3	A	3058	3005	9.07
4	A	2971	2920	8.19
5	A	1720	1690	261.28
6	A	1501	1475	17.09
7	A	1467	1442	0.92
8	A	1447	1422	4.91
9	A	1422	1398	8.99
10	A	1172	1151	0.00
11	A	1151	1131	2.00
12	A	1117	1098	6.26
13	A	901	885	1.69
14	A	519	510	56.20
15	A	411	404	49.70
16	A	216	212	4.74
17	A	175	172	0.21
18	A	93	91	0.26
19	B	3548	3487	6.44
20	B	3111	3057	5.49
21	B	3058	3005	60.74
22	B	2969	2918	149.48
23	B	1525	1499	303.32
24	B	1483	1457	8.47
25	B	1458	1433	86.55
26	B	1425	1400	11.23
27	B	1230	1209	238.34
28	B	1131	1112	33.89
29	B	1117	1097	3.72
30	B	1015	998	1.96
31	B	734	721	9.19
32	B	709	697	25.91
33	B	478	469	118.98
34	B	312	306	41.49
35	B	117	115	9.24
36	B	108	106	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.096
O2	0.000	0.000	1.331
N3	0.000	1.168	-0.662
N4	0.000	-1.168	-0.662
C5	-0.232	2.444	0.011
C6	0.232	-2.444	0.011
H7	-0.381	1.091	-1.599
H8	0.381	-1.091	-1.599
H9	0.009	3.257	-0.685
H10	-0.009	-3.257	-0.685
H11	0.429	2.509	0.881
H12	-0.429	-2.509	0.881
H13	-1.271	2.558	0.361
H14	1.271	-2.558	0.361

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2345	1.3923	1.3923	2.4564	2.4564	2.0514	2.0514	3.3490	3.3490	2.6638	2.6638	2.8680	2.8680
O2	1.2345		2.3097	2.3097	2.7872	2.7872	3.1491	3.1491	3.8298	3.8298	2.5848	2.5848	3.0159	3.0159
N3	1.3923	2.3097		2.3355	1.4613	3.6812	1.0140	2.4750	2.0892	4.4246	2.0892	4.0106	2.1430	4.0668
N4	1.3923	2.3097	2.3355		3.6812	1.4613	2.4750	1.0140	4.4246	2.0892	4.0106	2.0892	4.0668	2.1430
C5	2.4564	2.7872	1.4613	3.6812		4.9099	2.1079	3.9325	1.0965	5.7473	1.0943	5.0328	1.1022	5.2339
C6	2.4564	2.7872	3.6812	1.4613	4.9099		3.9325	2.1079	5.7473	1.0965	5.0328	1.0943	5.2339	1.1022
H7	2.0514	3.1491	1.0140	2.4750	2.1079	3.9325		2.3118	2.3828	4.4587	2.9691	4.3721	2.6040	4.4589
H8	2.0514	3.1491	2.4750	1.0140	3.9325	2.1079	2.3118		4.4587	2.3828	4.3721	2.9691	4.4589	2.6040
H9	3.3490	3.8298	2.0892	4.4246	1.0965	5.7473	2.3828	4.4587		6.5136	1.7850	5.9907	1.7945	6.0406
H10	3.3490	3.8298	4.4246	2.0892	5.7473	1.0965	4.4587	2.3828	6.5136		5.9907	1.7850	6.0406	1.7945
H11	2.6638	2.5848	2.0892	4.0106	1.0943	5.0328	2.9691	4.3721	1.7850	5.9907		5.0909	1.7778	5.1624
H12	2.6638	2.5848	4.0106	2.0892	5.0328	1.0943	4.3721	2.9691	5.9907	1.7850	5.0909		5.1624	1.7778
H13	2.8680	3.0159	2.1430	4.0668	1.1022	5.2339	2.6040	4.4589	1.7945	6.0406	1.7778	5.1624		5.7115
H14	2.8680	3.0159	4.0668	2.1430	5.2339	1.1022	4.4589	2.6040	6.0406	1.7945	5.1624	1.7778	5.7115

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	119.217	C1	N3	H7	116.582
C1	N4	C6	119.217	C1	N4	H8	116.582
O2	C1	N3	123.094	O2	C1	N4	123.094
N3	C1	N4	113.811	N3	C5	H9	108.750
N3	C5	H11	108.934	N3	C5	H13	113.051
N4	C6	H10	108.750	N4	C6	H12	108.934
N4	C6	H14	113.051	C5	N3	H7	115.333
C6	N4	H8	115.333	H9	C5	H11	108.343
H9	C5	H13	109.365	H10	C6	H12	108.343
H10	C6	H14	109.365	H11	C5	H13	108.297
H12	C6	H14	108.297

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

using model chemistry: B97D3/6-31+G**

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	0.375
2	O	-0.544
3	N	-0.389
4	N	-0.389
5	C	-0.295
6	C	-0.295
7	H	0.285
8	H	0.285
9	H	0.143
10	H	0.143
11	H	0.185
12	H	0.185
13	H	0.155
14	H	0.155

	x	y	z
x	6.582	-0.505	0.000
y	-0.505	10.993	0.000
z	0.000	0.000	8.596

<r²>	194.983
(<r²>)^1/2	13.964

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

using model chemistry: B97D3/6-31+G**

States and conformations

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