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	hartrees
Energy at 0K	-303.523370
Energy at 298.15K	-303.533239
HF Energy	-303.523370
Nuclear repulsion energy	246.581740

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3533	3484	7.03
2	A	3103	3060	2.55
3	A	3033	2991	4.25
4	A	2956	2916	0.44
5	A	1750	1726	191.30
6	A	1492	1472	20.77
7	A	1461	1441	0.00
8	A	1438	1419	4.63
9	A	1392	1373	17.24
10	A	1175	1159	0.50
11	A	1145	1129	3.32
12	A	1111	1096	5.75
13	A	903	891	2.57
14	A	512	505	28.39
15	A	400	394	46.11
16	A	229	226	1.94
17	A	171	168	0.00
18	A	93	92	0.79
19	B	3528	3480	7.06
20	B	3102	3060	0.33
21	B	3033	2991	69.59
22	B	2955	2914	157.30
23	B	1531	1510	256.97
24	B	1467	1447	19.81
25	B	1453	1433	133.67
26	B	1398	1379	3.46
27	B	1215	1199	236.88
28	B	1123	1107	8.76
29	B	1104	1089	31.36
30	B	1042	1028	0.55
31	B	723	713	2.16
32	B	699	690	28.17
33	B	488	481	132.28
34	B	333	328	52.63
35	B	123	121	9.27
36	B	93	92	1.47

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.106
O2	0.000	0.000	1.342
N3	0.000	1.165	-0.658
N4	0.000	-1.165	-0.658
C5	-0.233	2.442	-0.002
C6	0.233	-2.442	-0.002
H7	-0.341	1.081	-1.614
H8	0.341	-1.081	-1.614
H9	0.336	3.240	-0.505
H10	-0.336	-3.240	-0.505
H11	0.116	2.342	1.035
H12	-0.116	-2.342	1.035
H13	-1.302	2.727	0.023
H14	1.302	-2.727	0.023

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2359	1.3933	1.3933	2.4550	2.4550	2.0596	2.0596	3.3145	3.3145	2.5226	2.5226	3.0231	3.0231
O2	1.2359		2.3146	2.3146	2.7967	2.7967	3.1654	3.1654	3.7448	3.7448	2.3653	2.3653	3.2971	3.2971
N3	1.3933	2.3146		2.3300	1.4541	3.6732	1.0180	2.4644	2.1079	4.4208	2.0655	3.8964	2.1448	4.1603
N4	1.3933	2.3146	2.3300		3.6732	1.4541	2.4644	1.0180	4.4208	2.1079	3.8964	2.0655	4.1603	2.1448
C5	2.4550	2.7967	1.4541	3.6732		4.9053	2.1119	3.9159	1.1020	5.7050	1.0987	4.8965	1.1068	5.3918
C6	2.4550	2.7967	3.6732	1.4541	4.9053		3.9159	2.1119	5.7050	1.1020	4.8965	1.0987	5.3918	1.1068
H7	2.0596	3.1654	1.0180	2.4644	2.1119	3.9159		2.2670	2.5200	4.4611	2.9690	4.3340	2.5125	4.4588
H8	2.0596	3.1654	2.4644	1.0180	3.9159	2.1119	2.2670		4.4611	2.5200	4.3340	2.9690	4.4588	2.5125
H9	3.3145	3.7448	2.1079	4.4208	1.1020	5.7050	2.5200	4.4611		6.5153	1.7960	5.8089	1.7958	6.0682
H10	3.3145	3.7448	4.4208	2.1079	5.7050	1.1020	4.4611	2.5200	6.5153		5.8089	1.7960	6.0682	1.7958
H11	2.5226	2.3653	2.0655	3.8964	1.0987	4.8965	2.9690	4.3340	1.7960	5.8089		4.6907	1.7841	5.3037
H12	2.5226	2.3653	3.8964	2.0655	4.8965	1.0987	4.3340	2.9690	5.8089	1.7960	4.6907		5.3037	1.7841
H13	3.0231	3.2971	2.1448	4.1603	1.1068	5.3918	2.5125	4.4588	1.7958	6.0682	1.7841	5.3037		6.0439
H14	3.0231	3.2971	4.1603	2.1448	5.3918	1.1068	4.4588	2.5125	6.0682	1.7958	5.3037	1.7841	6.0439

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	119.117	C1	N3	H7	116.464
C1	N4	C6	119.117	C1	N4	H8	116.464
O2	C1	N3	123.263	O2	C1	N4	123.263
N3	C1	N4	113.474	N3	C5	H9	110.346
N3	C5	H11	107.198	N3	C5	H13	113.057
N4	C6	H10	110.346	N4	C6	H12	107.198
N4	C6	H14	113.057	C5	N3	H7	116.246
C6	N4	H8	116.246	H9	C5	H11	109.394
H9	C5	H13	108.783	H10	C6	H12	109.394
H10	C6	H14	108.783	H11	C5	H13	107.982
H12	C6	H14	107.982

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

using model chemistry: PBEPBE/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	5.166	-0.517	0.000
y	-0.517	10.447	0.000
z	0.000	0.000	7.315

<r²>	194.312
(<r²>)^1/2	13.940

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

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

States and conformations

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