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	hartrees
Energy at 0K	-303.523374
Energy at 298.15K	-303.533236
HF Energy	-303.523374
Nuclear repulsion energy	246.587482

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3533	3484	6.97
2	A	3102	3060	2.61
3	A	3032	2991	4.28
4	A	2956	2915	0.47
5	A	1750	1726	191.16
6	A	1493	1473	20.97
7	A	1461	1441	0.00
8	A	1440	1420	4.26
9	A	1391	1372	17.29
10	A	1175	1159	0.49
11	A	1145	1129	3.24
12	A	1111	1096	5.70
13	A	903	891	2.49
14	A	513	506	28.81
15	A	399	394	46.39
16	A	229	226	1.96
17	A	172	169	0.01
18	A	90	89	0.76
19	B	3528	3480	7.02
20	B	3102	3059	0.35
21	B	3032	2991	69.27
22	B	2954	2914	156.89
23	B	1532	1511	257.52
24	B	1467	1447	20.83
25	B	1453	1433	129.18
26	B	1397	1378	3.56
27	B	1216	1199	237.98
28	B	1123	1107	8.84
29	B	1105	1089	31.79
30	B	1042	1028	0.58
31	B	723	713	2.42
32	B	700	690	28.39
33	B	487	481	131.42
34	B	334	329	52.76
35	B	123	121	9.80
36	B	90	89	0.94

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.106
O2	0.000	0.000	1.341
N3	0.000	1.165	-0.659
N4	0.000	-1.165	-0.659
C5	-0.237	2.441	-0.002
C6	0.237	-2.441	-0.002
H7	-0.342	1.080	-1.614
H8	0.342	-1.080	-1.614
H9	0.327	3.242	-0.507
H10	-0.327	-3.242	-0.507
H11	0.116	2.344	1.034
H12	-0.116	-2.344	1.034
H13	-1.307	2.722	0.026
H14	1.307	-2.722	0.026

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2358	1.3934	1.3934	2.4547	2.4547	2.0592	2.0592	3.3152	3.3152	2.5235	2.5235	3.0204	3.0204
O2	1.2358		2.3146	2.3146	2.7963	2.7963	3.1650	3.1650	3.7459	3.7459	2.3666	2.3666	3.2935	3.2935
N3	1.3934	2.3146		2.3302	1.4542	3.6729	1.0181	2.4641	2.1077	4.4215	2.0657	3.8974	2.1449	4.1576
N4	1.3934	2.3146	2.3302		3.6729	1.4542	2.4641	1.0181	4.4215	2.1077	3.8974	2.0657	4.1576	2.1449
C5	2.4547	2.7963	1.4542	3.6729		4.9047	2.1116	3.9156	1.1020	5.7056	1.0987	4.8970	1.1068	5.3887
C6	2.4547	2.7963	3.6729	1.4542	4.9047		3.9156	2.1116	5.7056	1.1020	4.8970	1.0987	5.3887	1.1068
H7	2.0592	3.1650	1.0181	2.4641	2.1116	3.9156		2.2666	2.5188	4.4616	2.9691	4.3343	2.5128	4.4571
H8	2.0592	3.1650	2.4641	1.0181	3.9156	2.1116	2.2666		4.4616	2.5188	4.3343	2.9691	4.4571	2.5128
H9	3.3152	3.7459	2.1077	4.4215	1.1020	5.7056	2.5188	4.4616		6.5163	1.7959	5.8109	1.7959	6.0669
H10	3.3152	3.7459	4.4215	2.1077	5.7056	1.1020	4.4616	2.5188	6.5163		5.8109	1.7959	6.0669	1.7959
H11	2.5235	2.3666	2.0657	3.8974	1.0987	4.8970	2.9691	4.3343	1.7959	5.8109		4.6931	1.7840	5.3005
H12	2.5235	2.3666	3.8974	2.0657	4.8970	1.0987	4.3343	2.9691	5.8109	1.7959	4.6931		5.3005	1.7840
H13	3.0204	3.2935	2.1449	4.1576	1.1068	5.3887	2.5128	4.4571	1.7959	6.0669	1.7840	5.3005		6.0388
H14	3.0204	3.2935	4.1576	2.1449	5.3887	1.1068	4.4571	2.5128	6.0669	1.7959	5.3005	1.7840	6.0388

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	119.078	C1	N3	H7	116.423
C1	N4	C6	119.078	C1	N4	H8	116.423
O2	C1	N3	123.262	O2	C1	N4	123.262
N3	C1	N4	113.477	N3	C5	H9	110.327
N3	C5	H11	107.208	N3	C5	H13	113.061
N4	C6	H10	110.327	N4	C6	H12	107.208
N4	C6	H14	113.061	C5	N3	H7	116.214
C6	N4	H8	116.214	H9	C5	H11	109.388
H9	C5	H13	108.797	H10	C6	H12	109.388
H10	C6	H14	108.797	H11	C5	H13	107.977
H12	C6	H14	107.977

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

using model chemistry: PBEPBEultrafine/6-31G**

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	0.693
2	O	-0.502
3	N	-0.531
4	N	-0.531
5	C	-0.235
6	C	-0.235
7	H	0.251
8	H	0.251
9	H	0.123
10	H	0.123
11	H	0.171
12	H	0.171
13	H	0.125
14	H	0.125

	x	y	z
x	5.168	-0.524	0.000
y	-0.524	10.440	0.000
z	0.000	0.000	7.316

<r²>	194.282
(<r²>)^1/2	13.939

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

using model chemistry: PBEPBEultrafine/6-31G**

States and conformations

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