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	hartrees
Energy at 0K	-301.955885
Energy at 298.15K	-301.965869
HF Energy	-301.955885
Nuclear repulsion energy	247.626516

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3922	3529	54.94
2	A	3340	3006	28.43
3	A	3303	2972	26.51
4	A	3224	2901	2.34
5	A	1811	1630	279.29
6	A	1678	1510	56.43
7	A	1642	1478	15.54
8	A	1630	1467	24.12
9	A	1599	1439	49.94
10	A	1316	1184	0.57
11	A	1273	1146	24.51
12	A	1265	1138	0.25
13	A	985	886	7.31
14	A	525	473	4.22
15	A	343	309	8.00
16	A	236	213	3.54
17	A	199	179	0.27
18	A	38	34	0.70
19	B	3914	3522	8.98
20	B	3340	3006	24.76
21	B	3303	2972	89.32
22	B	3222	2900	135.36
23	B	1712	1541	597.40
24	B	1667	1500	9.56
25	B	1637	1473	40.12
26	B	1610	1449	13.39
27	B	1412	1270	235.50
28	B	1283	1154	0.93
29	B	1269	1142	7.67
30	B	1100	990	6.00
31	B	852	766	97.99
32	B	753	677	4.83
33	B	558	502	318.26
34	B	353	318	26.66
35	B	134	121	15.23
36	B	46	42	2.89

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.077
O2	0.000	0.000	1.318
N3	0.000	1.161	-0.647
N4	0.000	-1.161	-0.647
C5	-0.028	2.462	0.019
C6	0.028	-2.462	0.019
H7	-0.076	1.128	-1.637
H8	0.076	-1.128	-1.637
H9	0.238	3.225	-0.700
H10	-0.238	-3.225	-0.700
H11	0.685	2.475	0.829
H12	-0.685	-2.475	0.829
H13	-1.007	2.683	0.425
H14	1.007	-2.683	0.425

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2411	1.3688	1.3688	2.4627	2.4627	2.0530	2.0530	3.3262	3.3262	2.6759	2.6759	2.8866	2.8866
O2	1.2411		2.2829	2.2829	2.7838	2.7838	3.1636	3.1636	3.8120	3.8120	2.6141	2.6141	3.0014	3.0014
N3	1.3688	2.2829		2.3228	1.4614	3.6841	0.9927	2.4952	2.0783	4.3936	2.0916	3.9841	2.1164	4.1161
N4	1.3688	2.2829	2.3228		3.6841	1.4614	2.4952	0.9927	4.3936	2.0783	3.9841	2.0916	4.1161	2.1164
C5	2.4627	2.7838	1.4614	3.6841		4.9241	2.1264	3.9546	1.0817	5.7364	1.0792	5.0460	1.0833	5.2633
C6	2.4627	2.7838	3.6841	1.4614	4.9241		3.9546	2.1264	5.7364	1.0817	5.0460	1.0792	5.2633	1.0833
H7	2.0530	3.1636	0.9927	2.4952	2.1264	3.9546		2.2613	2.3183	4.4561	2.9107	4.4084	2.7451	4.4661
H8	2.0530	3.1636	2.4952	0.9927	3.9546	2.1264	2.2613		4.4561	2.3183	4.4084	2.9107	4.4661	2.7451
H9	3.3262	3.8120	2.0783	4.3936	1.0817	5.7364	2.3183	4.4561		6.4684	1.7607	5.9737	1.7642	6.0631
H10	3.3262	3.8120	4.3936	2.0783	5.7364	1.0817	4.4561	2.3183	6.4684		5.9737	1.7607	6.0631	1.7642
H11	2.6759	2.6141	2.0916	3.9841	1.0792	5.0460	2.9107	4.4084	1.7607	5.9737		5.1360	1.7520	5.1835
H12	2.6759	2.6141	3.9841	2.0916	5.0460	1.0792	4.4084	2.9107	5.9737	1.7607	5.1360		5.1835	1.7520
H13	2.8866	3.0014	2.1164	4.1161	1.0833	5.2633	2.7451	4.4661	1.7642	6.0631	1.7520	5.1835		5.7310
H14	2.8866	3.0014	4.1161	2.1164	5.2633	1.0833	4.4661	2.7451	6.0631	1.7642	5.1835	1.7520	5.7310

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	120.921	C1	N3	H7	119.926
C1	N4	C6	120.921	C1	N4	H8	119.926
O2	C1	N3	121.950	O2	C1	N4	121.950
N3	C1	N4	116.099	N3	C5	H9	108.701
N3	C5	H11	109.915	N3	C5	H13	111.684
N4	C6	H10	108.701	N4	C6	H12	109.915
N4	C6	H14	111.684	C5	N3	H7	118.859
C6	N4	H8	118.859	H9	C5	H11	109.137
H9	C5	H13	109.142	H10	C6	H12	109.137
H10	C6	H14	109.142	H11	C5	H13	108.227
H12	C6	H14	108.227

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

using model chemistry: HF/LANL2DZ

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	0.674
2	O	-0.504
3	N	-0.637
4	N	-0.637
5	C	-0.387
6	C	-0.387
7	H	0.343
8	H	0.343
9	H	0.168
10	H	0.168
11	H	0.229
12	H	0.229
13	H	0.200
14	H	0.200

	x	y	z
x	4.585	-0.129	0.000
y	-0.129	7.599	0.000
z	0.000	0.000	6.688

<r²>	194.582
(<r²>)^1/2	13.949

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

using model chemistry: HF/LANL2DZ

States and conformations

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