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	hartrees
Energy at 0K	-303.821938
Energy at 298.15K	-303.832205
HF Energy	-303.821938
Nuclear repulsion energy	249.034569

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3647	3647	21.12
2	A	3190	3190	7.73
3	A	3135	3135	8.63
4	A	3052	3052	4.81
5	A	1832	1832	282.73
6	A	1553	1553	23.45
7	A	1518	1518	0.34
8	A	1500	1500	4.32
9	A	1468	1468	6.48
10	A	1221	1221	0.24
11	A	1198	1198	2.68
12	A	1156	1156	7.42
13	A	948	948	1.58
14	A	564	564	106.31
15	A	456	456	39.51
16	A	236	236	3.21
17	A	198	198	0.00
18	A	117	117	0.33
19	B	3644	3644	11.11
20	B	3190	3190	4.22
21	B	3135	3135	46.63
22	B	3052	3052	99.65
23	B	1593	1593	413.78
24	B	1532	1532	9.75
25	B	1511	1511	78.18
26	B	1473	1473	5.57
27	B	1278	1278	213.87
28	B	1169	1169	12.23
29	B	1158	1158	18.49
30	B	1074	1074	1.07
31	B	787	787	35.34
32	B	750	750	24.13
33	B	525	525	122.69
34	B	340	340	44.29
35	B	125	125	5.14
36	B	124	124	4.76

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.089
O2	0.000	0.000	1.301
N3	0.000	1.158	-0.667
N4	0.000	-1.158	-0.667
C5	-0.222	2.415	0.026
C6	0.222	-2.415	0.026
H7	-0.415	1.080	-1.584
H8	0.415	-1.080	-1.584
H9	0.042	3.239	-0.636
H10	-0.042	-3.239	-0.636
H11	0.423	2.445	0.901
H12	-0.423	-2.445	0.901
H13	-1.256	2.534	0.364
H14	1.256	-2.534	0.364

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2119	1.3827	1.3827	2.4257	2.4257	2.0335	2.0335	3.3192	3.3192	2.6106	2.6106	2.8416	2.8416
O2	1.2119		2.2832	2.2832	2.7396	2.7396	3.1076	3.1076	3.7741	3.7741	2.5130	2.5130	2.9792	2.9792
N3	1.3827	2.2832		2.3153	1.4526	3.6458	1.0090	2.4532	2.0817	4.3967	2.0725	3.9516	2.1297	4.0336
N4	1.3827	2.2832	2.3153		3.6458	1.4526	2.4532	1.0090	4.3967	2.0817	3.9516	2.0725	4.0336	2.1297
C5	2.4257	2.7396	1.4526	3.6458		4.8498	2.1000	3.8997	1.0896	5.6950	1.0877	4.9417	1.0946	5.1758
C6	2.4257	2.7396	3.6458	1.4526	4.8498		3.8997	2.1000	5.6950	1.0896	4.9417	1.0877	5.1758	1.0946
H7	2.0335	3.1076	1.0090	2.4532	2.1000	3.8997		2.3137	2.4014	4.4369	2.9563	4.3122	2.5720	4.4323
H8	2.0335	3.1076	2.4532	1.0090	3.8997	2.1000	2.3137		4.4369	2.4014	4.3122	2.9563	4.4323	2.5720
H9	3.3192	3.7741	2.0817	4.3967	1.0896	5.6950	2.4014	4.4369		6.4780	1.7722	5.9060	1.7838	5.9833
H10	3.3192	3.7741	4.3967	2.0817	5.6950	1.0896	4.4369	2.4014	6.4780		5.9060	1.7722	5.9833	1.7838
H11	2.6106	2.5130	2.0725	3.9516	1.0877	4.9417	2.9563	4.3122	1.7722	5.9060		4.9620	1.7653	5.0763
H12	2.6106	2.5130	3.9516	2.0725	4.9417	1.0877	4.3122	2.9563	5.9060	1.7722	4.9620		5.0763	1.7653
H13	2.8416	2.9792	2.1297	4.0336	1.0946	5.1758	2.5720	4.4323	1.7838	5.9833	1.7653	5.0763		5.6564
H14	2.8416	2.9792	4.0336	2.1297	5.1758	1.0946	4.4323	2.5720	5.9833	1.7838	5.0763	1.7653	5.6564

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	117.621	C1	N3	H7	115.593
C1	N4	C6	117.621	C1	N4	H8	115.593
O2	C1	N3	123.149	O2	C1	N4	123.149
N3	C1	N4	113.702	N3	C5	H9	109.111
N3	C5	H11	108.492	N3	C5	H13	112.708
N4	C6	H10	109.111	N4	C6	H12	108.492
N4	C6	H14	112.708	C5	N3	H7	115.935
C6	N4	H8	115.935	H9	C5	H11	108.965
H9	C5	H13	109.508	H10	C6	H12	108.965
H10	C6	H14	109.508	H11	C5	H13	107.986
H12	C6	H14	107.986

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

using model chemistry: M06-2X/6-311G*

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	0.681
2	O	-0.434
3	N	-0.643
4	N	-0.643
5	C	-0.531
6	C	-0.531
7	H	0.338
8	H	0.338
9	H	0.224
10	H	0.224
11	H	0.259
12	H	0.259
13	H	0.230
14	H	0.230

	x	y	z
x	5.351	-0.396	0.000
y	-0.396	9.242	0.000
z	0.000	0.000	7.254

<r²>	190.766
(<r²>)^1/2	13.812

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

using model chemistry: M06-2X/6-311G*

States and conformations

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