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	hartrees
Energy at 0K	-303.560091
Energy at 298.15K	-303.569804
HF Energy	-303.560091
Nuclear repulsion energy	246.229100

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3516	3495	10.99
2	A	3091	3072	5.58
3	A	3037	3018	6.14
4	A	2948	2930	3.65
5	A	1699	1688	236.36
6	A	1466	1457	20.25
7	A	1421	1412	0.02
8	A	1411	1403	0.77
9	A	1367	1358	12.12
10	A	1167	1160	1.23
11	A	1135	1128	2.75
12	A	1092	1085	5.95
13	A	892	886	2.61
14	A	505	502	27.35
15	A	376	374	45.97
16	A	218	217	3.94
17	A	168	167	0.07
18	A	70	69	0.28
19	B	3512	3490	5.42
20	B	3090	3072	1.86
21	B	3037	3018	50.09
22	B	2947	2929	145.11
23	B	1514	1505	340.98
24	B	1432	1424	4.91
25	B	1412	1403	64.60
26	B	1372	1363	5.32
27	B	1215	1208	199.83
28	B	1104	1097	15.76
29	B	1091	1084	13.55
30	B	1032	1025	1.51
31	B	727	723	2.45
32	B	694	689	21.61
33	B	462	459	109.48
34	B	313	311	42.60
35	B	116	116	10.94
36	B	77	77	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.098
O2	0.000	0.000	1.336
N3	0.000	1.168	-0.658
N4	0.000	-1.168	-0.658
C5	-0.233	2.445	0.005
C6	0.233	-2.445	0.005
H7	-0.338	1.090	-1.616
H8	0.338	-1.090	-1.616
H9	0.158	3.261	-0.628
H10	-0.158	-3.261	-0.628
H11	0.309	2.439	0.964
H12	-0.309	-2.439	0.964
H13	-1.306	2.631	0.219
H14	1.306	-2.631	0.219

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2381	1.3919	1.3919	2.4576	2.4576	2.0595	2.0595	3.3443	3.3443	2.6070	2.6070	2.9402	2.9402
O2	1.2381		2.3114	2.3114	2.7934	2.7934	3.1654	3.1654	3.8099	3.8099	2.4867	2.4867	3.1430	3.1430
N3	1.3919	2.3114		2.3370	1.4569	3.6809	1.0190	2.4764	2.0983	4.4321	2.0840	3.9679	2.1483	4.1127
N4	1.3919	2.3114	2.3370		3.6809	1.4569	2.4764	1.0190	4.4321	2.0983	3.9679	2.0840	4.1127	2.1483
C5	2.4576	2.7934	1.4569	3.6809		4.9116	2.1154	3.9304	1.1042	5.7409	1.1022	4.9779	1.1100	5.3086
C6	2.4576	2.7934	3.6809	1.4569	4.9116		3.9304	2.1154	5.7409	1.1042	4.9779	1.1022	5.3086	1.1100
H7	2.0595	3.1654	1.0190	2.4764	2.1154	3.9304		2.2820	2.4359	4.4650	2.9833	4.3723	2.5850	4.4630
H8	2.0595	3.1654	2.4764	1.0190	3.9304	2.1154	2.2820		4.4650	2.4359	4.3723	2.9833	4.4630	2.5850
H9	3.3443	3.8099	2.0983	4.4321	1.1042	5.7409	2.4359	4.4650		6.5289	1.7984	5.9366	1.8044	6.0624
H10	3.3443	3.8099	4.4321	2.0983	5.7409	1.1042	4.4650	2.4359	6.5289		5.9366	1.7984	6.0624	1.8044
H11	2.6070	2.4867	2.0840	3.9679	1.1022	4.9779	2.9833	4.3723	1.7984	5.9366		4.9176	1.7894	5.2212
H12	2.6070	2.4867	3.9679	2.0840	4.9779	1.1022	4.3723	2.9833	5.9366	1.7984	4.9176		5.2212	1.7894
H13	2.9402	3.1430	2.1483	4.1127	1.1100	5.3086	2.5850	4.4630	1.8044	6.0624	1.7894	5.2212		5.8754
H14	2.9402	3.1430	4.1127	2.1483	5.3086	1.1100	4.4630	2.5850	6.0624	1.8044	5.2212	1.7894	5.8754

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	119.218	C1	N3	H7	116.500
C1	N4	C6	119.218	C1	N4	H8	116.500
O2	C1	N3	122.910	O2	C1	N4	122.910
N3	C1	N4	114.180	N3	C5	H9	109.256
N3	C5	H11	108.251	N3	C5	H13	112.936
N4	C6	H10	109.256	N4	C6	H12	108.251
N4	C6	H14	112.936	C5	N3	H7	116.264
C6	N4	H8	116.264	H9	C5	H11	109.191
H9	C5	H13	109.163	H10	C6	H12	109.191
H10	C6	H14	109.163	H11	C5	H13	107.978
H12	C6	H14	107.978

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

using model chemistry: PBEPBEultrafine/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	0.750
2	O	-0.540
3	N	-0.136
4	N	-0.136
5	C	0.869
6	C	0.869
7	H	-0.180
8	H	-0.180
9	H	-0.292
10	H	-0.292
11	H	-0.187
12	H	-0.187
13	H	-0.178
14	H	-0.178

	x	y	z
x	7.310	-0.578	0.000
y	-0.578	12.474	0.000
z	0.000	0.000	9.303

<r²>	195.571
(<r²>)^1/2	13.985

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

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