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	hartrees
Energy at 0K	-300.364683
Energy at 298.15K	-300.375105
HF Energy	-300.364683
Nuclear repulsion energy	248.782406

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3842	3479	46.65
2	A	3329	3014	0.60
3	A	3238	2932	0.00
4	A	3196	2894	3.46
5	A	1862	1687	206.93
6	A	1699	1538	47.81
7	A	1686	1527	0.00
8	A	1649	1493	23.22
9	A	1593	1442	57.21
10	A	1298	1175	11.34
11	A	1267	1147	0.00
12	A	1254	1136	1.98
13	A	987	894	9.14
14	A	537	486	1.93
15	A	408	370	0.00
16	A	256	232	1.85
17	A	203	184	0.00
18	A	91	83	0.00
19	B	3831	3470	5.68
20	B	3328	3014	0.11
21	B	3238	2932	114.79
22	B	3195	2893	119.18
23	B	1720	1558	233.09
24	B	1687	1528	17.65
25	B	1661	1505	273.52
26	B	1603	1452	13.50
27	B	1359	1231	390.18
28	B	1271	1151	7.12
29	B	1269	1149	33.85
30	B	1083	980	5.91
31	B	877	795	147.22
32	B	771	698	2.18
33	B	618	560	311.45
34	B	399	361	39.76
35	B	137	124	15.43
36	B	104	94	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.094
O2	0.000	0.000	1.320
N3	0.000	1.148	-0.643
N4	0.000	-1.148	-0.643
C5	0.001	2.456	0.005
C6	-0.001	-2.456	0.005
H7	-0.001	1.109	-1.637
H8	0.001	-1.109	-1.637
H9	0.883	3.024	-0.267
H10	-0.883	-3.024	-0.267
H11	0.003	2.285	1.070
H12	-0.003	-2.285	1.070
H13	-0.881	3.024	-0.264
H14	0.881	-3.024	-0.264

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2259	1.3641	1.3641	2.4572	2.4572	2.0561	2.0561	3.1710	3.1710	2.4845	2.4845	3.1705	3.1705
O2	1.2259		2.2739	2.2739	2.7854	2.7854	3.1584	3.1584	3.5274	3.5274	2.2987	2.2987	3.5260	3.5260
N3	1.3641	2.2739		2.2957	1.4596	3.6613	0.9952	2.4661	2.1075	4.2809	2.0556	3.8363	2.1076	4.2811
N4	1.3641	2.2739	2.2957		3.6613	1.4596	2.4661	0.9952	4.2809	2.1075	3.8363	2.0556	4.2811	2.1076
C5	2.4572	2.7854	1.4596	3.6613		4.9113	2.1241	3.9248	1.0839	5.5573	1.0778	4.8586	1.0839	5.5568
C6	2.4572	2.7854	3.6613	1.4596	4.9113		3.9248	2.1241	5.5573	1.0839	4.8586	1.0778	5.5568	1.0839
H7	2.0561	3.1584	0.9952	2.4661	2.1241	3.9248		2.2179	2.5153	4.4428	2.9513	4.3412	2.5162	4.4439
H8	2.0561	3.1584	2.4661	0.9952	3.9248	2.1241	2.2179		4.4428	2.5153	4.3412	2.9513	4.4439	2.5162
H9	3.1710	3.5274	2.1075	4.2809	1.0839	5.5573	2.5153	4.4428		6.3007	1.7625	5.5459	1.7643	6.0485
H10	3.1710	3.5274	4.2809	2.1075	5.5573	1.0839	4.4428	2.5153	6.3007		5.5459	1.7625	6.0485	1.7643
H11	2.4845	2.2987	2.0556	3.8363	1.0778	4.8586	2.9513	4.3412	1.7625	5.5459		4.5701	1.7625	5.5443
H12	2.4845	2.2987	3.8363	2.0556	4.8586	1.0778	4.3412	2.9513	5.5459	1.7625	4.5701		5.5443	1.7625
H13	3.1705	3.5260	2.1076	4.2811	1.0839	5.5568	2.5162	4.4439	1.7643	6.0485	1.7625	5.5443		6.3004
H14	3.1705	3.5260	4.2811	2.1076	5.5568	1.0839	4.4439	2.5162	6.0485	1.7643	5.5443	1.7625	6.3004

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	120.928	C1	N3	H7	120.466
C1	N4	C6	120.928	C1	N4	H8	120.466
O2	C1	N3	122.706	O2	C1	N4	122.706
N3	C1	N4	114.587	N3	C5	H9	111.044
N3	C5	H11	107.258	N3	C5	H13	111.055
N4	C6	H10	111.044	N4	C6	H12	107.258
N4	C6	H14	111.055	C5	N3	H7	118.606
C6	N4	H8	118.606	H9	C5	H11	109.244
H9	C5	H13	108.960	H10	C6	H12	109.244
H10	C6	H14	108.960	H11	C5	H13	109.239
H12	C6	H14	109.239

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

using model chemistry: HF/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	1.226
2	O	-0.688
3	N	-0.926
4	N	-0.926
5	C	-0.349
6	C	-0.349
7	H	0.339
8	H	0.339
9	H	0.200
10	H	0.200
11	H	0.267
12	H	0.267
13	H	0.200
14	H	0.200

<r²>	192.865
(<r²>)^1/2	13.888

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

using model chemistry: HF/3-21G

States and conformations

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