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	hartrees
Energy at 0K	-301.891646
Energy at 298.15K	-301.901923
HF Energy	-301.891646
Nuclear repulsion energy	247.760016

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3627	3482	24.14
2	A	3167	3040	0.01
3	A	3103	2978	0.00
4	A	3049	2927	1.28
5	A	1757	1687	136.66
6	A	1587	1524	39.06
7	A	1574	1511	0.00
8	A	1526	1465	7.28
9	A	1465	1406	59.36
10	A	1204	1156	0.01
11	A	1198	1150	13.01
12	A	1171	1124	0.00
13	A	936	899	6.33
14	A	516	495	1.35
15	A	325	312	0.00
16	A	246	236	0.93
17	A	190	182	0.00
18	A	147	141	0.00
19	B	3619	3474	7.06
20	B	3166	3040	0.02
21	B	3103	2979	88.34
22	B	3047	2925	140.93
23	B	1612	1548	196.06
24	B	1575	1512	21.16
25	B	1543	1481	268.93
26	B	1474	1414	0.00
27	B	1278	1226	258.35
28	B	1178	1131	1.28
29	B	1170	1123	88.27
30	B	1065	1023	1.57
31	B	788	757	48.99
32	B	719	690	9.20
33	B	548	526	307.99
34	B	382	367	41.36
35	B	174	167	2.55
36	B	126	121	12.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.082
O2	0.000	0.000	1.327
N3	0.000	1.157	-0.662
N4	0.000	-1.157	-0.662
C5	0.000	2.443	0.018
C6	-0.000	-2.443	0.018
H7	-0.002	1.129	-1.672
H8	0.002	-1.129	-1.672
H9	0.893	3.032	-0.223
H10	-0.893	-3.032	-0.223
H11	0.000	2.210	1.086
H12	-0.000	-2.210	1.086
H13	-0.893	3.032	-0.223
H14	0.893	-3.032	-0.223

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2445	1.3754	1.3754	2.4442	2.4442	2.0858	2.0858	3.1758	3.1758	2.4272	2.4272	3.1757	3.1757
O2	1.2445		2.3003	2.3003	2.7715	2.7715	3.2039	3.2039	3.5205	3.5205	2.2228	2.2228	3.5203	3.5203
N3	1.3754	2.3003		2.3141	1.4549	3.6641	1.0106	2.4995	2.1229	4.3059	2.0403	3.7934	2.1229	4.3059
N4	1.3754	2.3003	2.3141		3.6641	1.4549	2.4995	1.0106	4.3059	2.1229	3.7934	2.0403	4.3059	2.1229
C5	2.4442	2.7715	1.4549	3.6641		4.8867	2.1409	3.9522	1.0968	5.5533	1.0932	4.7741	1.0968	5.5532
C6	2.4442	2.7715	3.6641	1.4549	4.8867		3.9522	2.1409	5.5533	1.0968	4.7741	1.0932	5.5532	1.0968
H7	2.0858	3.2039	1.0106	2.4995	2.1409	3.9522		2.2584	2.5538	4.4957	2.9621	4.3307	2.5525	4.4965
H8	2.0858	3.2039	2.4995	1.0106	3.9522	2.1409	2.2584		4.4957	2.5538	4.3307	2.9621	4.4965	2.5525
H9	3.1758	3.5205	2.1229	4.3059	1.0968	5.5533	2.5538	4.4957		6.3223	1.7856	5.4764	1.7866	6.0645
H10	3.1758	3.5205	4.3059	2.1229	5.5533	1.0968	4.4957	2.5538	6.3223		5.4764	1.7856	6.0645	1.7866
H11	2.4272	2.2228	2.0403	3.7934	1.0932	4.7741	2.9621	4.3307	1.7856	5.4764		4.4195	1.7856	5.4762
H12	2.4272	2.2228	3.7934	2.0403	4.7741	1.0932	4.3307	2.9621	5.4764	1.7856	4.4195		5.4762	1.7856
H13	3.1757	3.5203	2.1229	4.3059	1.0968	5.5532	2.5525	4.4965	1.7866	6.0645	1.7856	5.4762		6.3221
H14	3.1757	3.5203	4.3059	2.1229	5.5532	1.0968	4.4965	2.5525	6.0645	1.7866	5.4762	1.7856	6.3221

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	119.415	C1	N3	H7	121.146
C1	N4	C6	119.415	C1	N4	H8	121.146
O2	C1	N3	122.726	O2	C1	N4	122.726
N3	C1	N4	114.548	N3	C5	H9	111.834
N3	C5	H11	105.520	N3	C5	H13	111.833
N4	C6	H10	111.834	N4	C6	H12	105.520
N4	C6	H14	111.833	C5	N3	H7	119.439
C6	N4	H8	119.439	H9	C5	H11	109.244
H9	C5	H13	109.066	H10	C6	H12	109.244
H10	C6	H14	109.066	H11	C5	H13	109.248
H12	C6	H14	109.248

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

using model chemistry: HSEh1PBE/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	0.950
2	O	-0.553
3	N	-0.758
4	N	-0.758
5	C	-0.446
6	C	-0.446
7	H	0.315
8	H	0.315
9	H	0.212
10	H	0.212
11	H	0.266
12	H	0.266
13	H	0.212
14	H	0.212

<r²>	192.559
(<r²>)^1/2	13.877

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

using model chemistry: HSEh1PBE/3-21G*

States and conformations

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