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	hartrees
Energy at 0K	-303.831164
Energy at 298.15K	-303.841097
HF Energy	-303.831164
Nuclear repulsion energy	248.540944

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3676	3499	28.11
2	A	3194	3040	6.30
3	A	3140	2989	7.57
4	A	3055	2908	4.20
5	A	1798	1711	303.82
6	A	1542	1468	25.71
7	A	1503	1431	0.19
8	A	1492	1420	2.18
9	A	1453	1383	10.31
10	A	1220	1161	1.58
11	A	1194	1136	2.81
12	A	1150	1094	5.51
13	A	938	893	4.07
14	A	523	498	31.55
15	A	390	372	60.78
16	A	226	215	4.31
17	A	177	169	0.01
18	A	82	78	0.23
19	B	3672	3495	10.11
20	B	3194	3040	2.77
21	B	3140	2989	48.76
22	B	3054	2907	127.74
23	B	1593	1516	447.55
24	B	1517	1444	6.18
25	B	1496	1423	70.72
26	B	1458	1387	7.14
27	B	1279	1218	194.35
28	B	1162	1106	14.67
29	B	1148	1092	12.73
30	B	1072	1021	1.22
31	B	773	736	12.10
32	B	726	691	21.66
33	B	485	461	141.08
34	B	325	310	44.35
35	B	123	117	12.70
36	B	89	85	0.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.093
O2	0.000	0.000	1.317
N3	0.000	1.158	-0.654
N4	0.000	-1.158	-0.654
C5	-0.191	2.429	0.011
C6	0.191	-2.429	0.011
H7	-0.334	1.090	-1.602
H8	0.334	-1.090	-1.602
H9	0.161	3.230	-0.641
H10	-0.161	-3.230	-0.641
H11	0.398	2.434	0.928
H12	-0.398	-2.434	0.928
H13	-1.237	2.615	0.280
H14	1.237	-2.615	0.280

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2242	1.3774	1.3774	2.4378	2.4378	2.0426	2.0426	3.3166	3.3166	2.6041	2.6041	2.8989	2.8989
O2	1.2242		2.2855	2.2855	2.7642	2.7642	3.1338	3.1338	3.7808	3.7808	2.4971	2.4971	3.0731	3.0731
N3	1.3774	2.2855		2.3154	1.4473	3.6527	1.0077	2.4627	2.0790	4.3910	2.0709	3.9448	2.1274	4.0786
N4	1.3774	2.2855	2.3154		3.6527	1.4473	2.4627	1.0077	4.3910	2.0790	3.9448	2.0709	4.0786	2.1274
C5	2.4378	2.7642	1.4473	3.6527		4.8728	2.1011	3.9069	1.0914	5.6969	1.0892	4.9532	1.0964	5.2490
C6	2.4378	2.7642	3.6527	1.4473	4.8728		3.9069	2.1011	5.6969	1.0914	4.9532	1.0892	5.2490	1.0964
H7	2.0426	3.1338	1.0077	2.4627	2.1011	3.9069		2.2808	2.3974	4.4298	2.9566	4.3390	2.5849	4.4429
H8	2.0426	3.1338	2.4627	1.0077	3.9069	2.1011	2.2808		4.4298	2.3974	4.3390	2.9566	4.4429	2.5849
H9	3.3166	3.7808	2.0790	4.3910	1.0914	5.6969	2.3974	4.4298		6.4688	1.7752	5.9044	1.7835	6.0146
H10	3.3166	3.7808	4.3910	2.0790	5.6969	1.0914	4.4298	2.3974	6.4688		5.9044	1.7752	6.0146	1.7835
H11	2.6041	2.4971	2.0709	3.9448	1.0892	4.9532	2.9566	4.3390	1.7752	5.9044		4.9332	1.7681	5.1593
H12	2.6041	2.4971	3.9448	2.0709	4.9532	1.0892	4.3390	2.9566	5.9044	1.7752	4.9332		5.1593	1.7681
H13	2.8989	3.0731	2.1274	4.0786	1.0964	5.2490	2.5849	4.4429	1.7835	6.0146	1.7681	5.1593		5.7857
H14	2.8989	3.0731	4.0786	2.1274	5.2490	1.0964	4.4429	2.5849	6.0146	1.7835	5.1593	1.7681	5.7857

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	119.298	C1	N3	H7	116.988
C1	N4	C6	119.298	C1	N4	H8	116.988
O2	C1	N3	122.808	O2	C1	N4	122.808
N3	C1	N4	114.383	N3	C5	H9	109.152
N3	C5	H11	108.642	N3	C5	H13	112.787
N4	C6	H10	109.152	N4	C6	H12	108.642
N4	C6	H14	112.787	C5	N3	H7	116.573
C6	N4	H8	116.573	H9	C5	H11	108.990
H9	C5	H13	109.212	H10	C6	H12	108.990
H10	C6	H14	109.212	H11	C5	H13	107.988
H12	C6	H14	107.988

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

using model chemistry: mPW1PW91/6-31+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	0.400
2	O	-0.568
3	N	-0.414
4	N	-0.414
5	C	-0.325
6	C	-0.325
7	H	0.300
8	H	0.300
9	H	0.156
10	H	0.156
11	H	0.201
12	H	0.201
13	H	0.166
14	H	0.166

	x	y	z
x	6.245	-0.407	0.000
y	-0.407	10.213	0.000
z	0.000	0.000	8.067

<r²>	192.170
(<r²>)^1/2	13.863

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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