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	hartrees
Energy at 0K	-303.628425
Energy at 298.15K	-303.638474
HF Energy	-303.628425
Nuclear repulsion energy	249.033298

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3647	3500	10.59
2	A	3181	3052	7.80
3	A	3115	2989	8.92
4	A	3035	2912	2.24
5	A	1815	1742	260.45
6	A	1555	1492	29.73
7	A	1513	1452	0.08
8	A	1502	1442	1.13
9	A	1454	1395	15.04
10	A	1220	1170	0.61
11	A	1196	1147	3.38
12	A	1154	1108	7.20
13	A	940	902	2.56
14	A	538	516	51.63
15	A	423	406	57.60
16	A	233	224	2.52
17	A	185	178	0.02
18	A	82	79	0.57
19	B	3643	3496	8.14
20	B	3181	3052	3.08
21	B	3115	2989	72.19
22	B	3033	2911	150.35
23	B	1601	1536	376.89
24	B	1524	1462	14.32
25	B	1505	1444	82.51
26	B	1459	1401	6.42
27	B	1275	1223	230.40
28	B	1165	1118	10.89
29	B	1151	1105	23.02
30	B	1076	1032	0.91
31	B	778	747	19.01
32	B	738	708	24.75
33	B	512	492	137.79
34	B	338	324	48.39
35	B	125	120	9.92
36	B	89	85	0.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.101
O2	0.000	0.000	1.317
N3	0.000	1.154	-0.654
N4	0.000	-1.154	-0.654
C5	-0.211	2.422	0.006
C6	0.211	-2.422	0.006
H7	-0.360	1.076	-1.591
H8	0.360	-1.076	-1.591
H9	0.233	3.224	-0.587
H10	-0.233	-3.224	-0.587
H11	0.279	2.386	0.976
H12	-0.279	-2.386	0.976
H13	-1.272	2.645	0.173
H14	1.272	-2.645	0.173

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2155	1.3789	1.3789	2.4328	2.4328	2.0375	2.0375	3.3051	3.3051	2.5565	2.5565	2.9361	2.9361
O2	1.2155		2.2835	2.2835	2.7620	2.7620	3.1214	3.1214	3.7515	3.7515	2.4260	2.4260	3.1502	3.1502
N3	1.3789	2.2835		2.3077	1.4447	3.6421	1.0073	2.4454	2.0846	4.3849	2.0623	3.9069	2.1274	4.0908
N4	1.3789	2.2835	2.3077		3.6421	1.4447	2.4454	1.0073	4.3849	2.0846	3.9069	2.0623	4.0908	2.1274
C5	2.4328	2.7620	1.4447	3.6421		4.8619	2.0937	3.8871	1.0919	5.6771	1.0883	4.9050	1.0968	5.2823
C6	2.4328	2.7620	3.6421	1.4447	4.8619		3.8871	2.0937	5.6771	1.0919	4.9050	1.0883	5.2823	1.0968
H7	2.0375	3.1214	1.0073	2.4454	2.0937	3.8871		2.2691	2.4447	4.4177	2.9525	4.3106	2.5311	4.4298
H8	2.0375	3.1214	2.4454	1.0073	3.8871	2.0937	2.2691		4.4177	2.4447	4.3106	2.9525	4.4298	2.5311
H9	3.3051	3.7515	2.0846	4.3849	1.0919	5.6771	2.4447	4.4177		6.4654	1.7746	5.8462	1.7823	6.0091
H10	3.3051	3.7515	4.3849	2.0846	5.6771	1.0919	4.4177	2.4447	6.4654		5.8462	1.7746	6.0091	1.7823
H11	2.5565	2.4260	2.0623	3.9069	1.0883	4.9050	2.9525	4.3106	1.7746	5.8462		4.8040	1.7663	5.1905
H12	2.5565	2.4260	3.9069	2.0623	4.9050	1.0883	4.3106	2.9525	5.8462	1.7746	4.8040		5.1905	1.7663
H13	2.9361	3.1502	2.1274	4.0908	1.0968	5.2823	2.5311	4.4298	1.7823	6.0091	1.7663	5.1905		5.8704
H14	2.9361	3.1502	4.0908	2.1274	5.2823	1.0968	4.4298	2.5311	6.0091	1.7823	5.1905	1.7663	5.8704

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	118.976	C1	N3	H7	116.402
C1	N4	C6	118.976	C1	N4	H8	116.402
O2	C1	N3	123.199	O2	C1	N4	123.199
N3	C1	N4	113.603	N3	C5	H9	109.749
N3	C5	H11	108.187	N3	C5	H13	112.949
N4	C6	H10	109.749	N4	C6	H12	108.187
N4	C6	H14	112.949	C5	N3	H7	116.133
C6	N4	H8	116.133	H9	C5	H11	108.963
H9	C5	H13	109.040	H10	C6	H12	108.963
H10	C6	H14	109.040	H11	C5	H13	107.866
H12	C6	H14	107.866

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

using model chemistry: HSEh1PBE/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	0.649
2	O	-0.419
3	N	-0.617
4	N	-0.617
5	C	-0.533
6	C	-0.533
7	H	0.331
8	H	0.331
9	H	0.221
10	H	0.221
11	H	0.261
12	H	0.261
13	H	0.222
14	H	0.222

	x	y	z
x	5.423	-0.433	0.000
y	-0.433	9.653	0.000
z	0.000	0.000	7.272

<r²>	191.281
(<r²>)^1/2	13.830

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

using model chemistry: HSEh1PBE/6-311G*

States and conformations

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