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	hartrees
Energy at 0K	-303.604714
Energy at 298.15K	-303.614646
HF Energy	-303.604714
Nuclear repulsion energy	248.483375

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3644	3506	23.34
2	A	3179	3059	6.66
3	A	3127	3008	7.50
4	A	3039	2924	3.77
5	A	1779	1712	277.08
6	A	1520	1463	22.99
7	A	1471	1416	0.00
8	A	1464	1408	0.47
9	A	1420	1366	9.57
10	A	1215	1169	1.62
11	A	1181	1136	2.97
12	A	1133	1090	5.80
13	A	930	895	3.12
14	A	525	505	31.80
15	A	391	377	51.81
16	A	225	217	4.21
17	A	181	174	0.03
18	A	78	75	0.28
19	B	3640	3503	8.09
20	B	3179	3059	2.76
21	B	3127	3009	48.06
22	B	3037	2923	128.81
23	B	1583	1523	430.37
24	B	1483	1427	3.01
25	B	1462	1407	53.76
26	B	1425	1371	5.97
27	B	1269	1221	184.48
28	B	1146	1103	10.64
29	B	1133	1090	15.15
30	B	1073	1032	1.28
31	B	771	742	10.08
32	B	724	697	21.09
33	B	481	463	114.22
34	B	324	312	43.55
35	B	121	117	11.09
36	B	85	82	0.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.095
O2	0.000	0.000	1.315
N3	0.000	1.158	-0.658
N4	0.000	-1.158	-0.658
C5	-0.210	2.426	0.014
C6	0.210	-2.426	0.014
H7	-0.378	1.088	-1.591
H8	0.378	-1.088	-1.591
H9	0.011	3.238	-0.689
H10	-0.011	-3.238	-0.689
H11	0.486	2.498	0.855
H12	-0.486	-2.498	0.855
H13	-1.234	2.546	0.401
H14	1.234	-2.546	0.401

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2202	1.3814	1.3814	2.4364	2.4364	2.0416	2.0416	3.3313	3.3313	2.6555	2.6555	2.8458	2.8458
O2	1.2202		2.2876	2.2876	2.7607	2.7607	3.1259	3.1259	3.8077	3.8077	2.5857	2.5857	2.9733	2.9733
N3	1.3814	2.2876		2.3169	1.4499	3.6529	1.0095	2.4617	2.0797	4.3965	2.0778	3.9863	2.1374	4.0455
N4	1.3814	2.2876	2.3169		3.6529	1.4499	2.4617	1.0095	4.3965	2.0797	3.9863	2.0778	4.0455	2.1374
C5	2.4364	2.7607	1.4499	3.6529		4.8701	2.0966	3.9077	1.0965	5.7108	1.0939	5.0024	1.1007	5.1919
C6	2.4364	2.7607	3.6529	1.4499	4.8701		3.9077	2.0966	5.7108	1.0965	5.0024	1.0939	5.1919	1.1007
H7	2.0416	3.1259	1.0095	2.4617	2.0966	3.9077		2.3033	2.3641	4.4341	2.9523	4.3416	2.6127	4.4465
H8	2.0416	3.1259	2.4617	1.0095	3.9077	2.0966	2.3033		4.4341	2.3641	4.3416	2.9523	4.4465	2.6127
H9	3.3313	3.8077	2.0797	4.3965	1.0965	5.7108	2.3641	4.4341		6.4759	1.7763	5.9603	1.7933	6.0113
H10	3.3313	3.8077	4.3965	2.0797	5.7108	1.0965	4.4341	2.3641	6.4759		5.9603	1.7763	6.0113	1.7933
H11	2.6555	2.5857	2.0778	3.9863	1.0939	5.0024	2.9523	4.3416	1.7763	5.9603		5.0889	1.7796	5.1189
H12	2.6555	2.5857	3.9863	2.0778	5.0024	1.0939	4.3416	2.9523	5.9603	1.7763	5.0889		5.1189	1.7796
H13	2.8458	2.9733	2.1374	4.0455	1.1007	5.1919	2.6127	4.4465	1.7933	6.0113	1.7796	5.1189		5.6585
H14	2.8458	2.9733	4.0455	2.1374	5.1919	1.1007	4.4465	2.6127	6.0113	1.7933	5.1189	1.7796	5.6585

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	118.731	C1	N3	H7	116.423
C1	N4	C6	118.731	C1	N4	H8	116.423
O2	C1	N3	123.005	O2	C1	N4	123.005
N3	C1	N4	113.991	N3	C5	H9	108.725
N3	C5	H11	108.719	N3	C5	H13	113.144
N4	C6	H10	108.725	N4	C6	H12	108.719
N4	C6	H14	113.144	C5	N3	H7	115.800
C6	N4	H8	115.800	H9	C5	H11	108.376
H9	C5	H13	109.411	H10	C6	H12	108.376
H10	C6	H14	109.411	H11	C5	H13	108.361
H12	C6	H14	108.361

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

using model chemistry: HSEh1PBE/aug-cc-pVDZ

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	0.766
2	O	-0.565
3	N	-0.199
4	N	-0.199
5	C	0.788
6	C	0.788
7	H	-0.165
8	H	-0.165
9	H	-0.250
10	H	-0.250
11	H	-0.148
12	H	-0.148
13	H	-0.127
14	H	-0.127

	x	y	z
x	6.917	-0.461	0.000
y	-0.461	11.413	0.000
z	0.000	0.000	8.735

<r²>	192.176
(<r²>)^1/2	13.863

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

using model chemistry: HSEh1PBE/aug-cc-pVDZ

States and conformations

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