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	hartrees
Energy at 0K	-303.997441
Energy at 298.15K	-304.007374
HF Energy	-303.997441
Nuclear repulsion energy	247.858970

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3610	3478	19.65
2	A	3143	3028	9.91
3	A	3092	2979	8.81
4	A	3015	2904	4.63
5	A	1756	1692	272.46
6	A	1533	1477	25.18
7	A	1499	1444	0.80
8	A	1482	1428	5.72
9	A	1453	1400	11.97
10	A	1197	1153	0.16
11	A	1176	1133	2.29
12	A	1147	1105	5.76
13	A	922	889	2.80
14	A	516	497	34.26
15	A	397	383	58.48
16	A	224	216	4.01
17	A	177	170	0.05
18	A	83	80	0.15
19	B	3604	3473	8.01
20	B	3143	3028	3.50
21	B	3092	2979	53.87
22	B	3014	2904	124.19
23	B	1563	1506	329.25
24	B	1513	1458	8.57
25	B	1488	1434	83.05
26	B	1457	1403	8.95
27	B	1260	1214	248.70
28	B	1157	1114	33.24
29	B	1145	1103	5.40
30	B	1034	997	1.50
31	B	764	736	14.36
32	B	726	699	19.40
33	B	482	465	127.48
34	B	325	313	42.50
35	B	120	115	11.22
36	B	93	89	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.100
O2	0.000	0.000	1.321
N3	0.000	1.160	-0.651
N4	0.000	-1.160	-0.651
C5	-0.202	2.441	0.006
C6	0.202	-2.441	0.006
H7	-0.337	1.087	-1.599
H8	0.337	-1.087	-1.599
H9	0.117	3.239	-0.665
H10	-0.117	-3.239	-0.665
H11	0.405	2.475	0.907
H12	-0.405	-2.475	0.907
H13	-1.245	2.610	0.294
H14	1.245	-2.610	0.294

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2208	1.3822	1.3822	2.4514	2.4514	2.0447	2.0447	3.3302	3.3302	2.6343	2.6343	2.8985	2.8985
O2	1.2208		2.2884	2.2884	2.7804	2.7804	3.1336	3.1336	3.8013	3.8013	2.5416	2.5416	3.0689	3.0689
N3	1.3822	2.2884		2.3197	1.4543	3.6662	1.0080	2.4611	2.0824	4.4004	2.0792	3.9755	2.1328	4.0815
N4	1.3822	2.2884	2.3197		3.6662	1.4543	2.4611	1.0080	4.4004	2.0824	3.9755	2.0792	4.0815	2.1328
C5	2.4514	2.7804	1.4543	3.6662		4.8992	2.1042	3.9129	1.0901	5.7203	1.0876	5.0021	1.0952	5.2627
C6	2.4514	2.7804	3.6662	1.4543	4.8992		3.9129	2.1042	5.7203	1.0901	5.0021	1.0876	5.2627	1.0952
H7	2.0447	3.1336	1.0080	2.4611	2.1042	3.9129		2.2754	2.3895	4.4306	2.9594	4.3552	2.5941	4.4445
H8	2.0447	3.1336	2.4611	1.0080	3.9129	2.1042	2.2754		4.4306	2.3895	4.3552	2.9594	4.4445	2.5941
H9	3.3302	3.8013	2.0824	4.4004	1.0901	5.7203	2.3895	4.4306		6.4821	1.7720	5.9491	1.7806	6.0338
H10	3.3302	3.8013	4.4004	2.0824	5.7203	1.0901	4.4306	2.3895	6.4821		5.9491	1.7720	6.0338	1.7806
H11	2.6343	2.5416	2.0792	3.9755	1.0876	5.0021	2.9594	4.3552	1.7720	5.9491		5.0154	1.7658	5.1902
H12	2.6343	2.5416	3.9755	2.0792	5.0021	1.0876	4.3552	2.9594	5.9491	1.7720	5.0154		5.1902	1.7658
H13	2.8985	3.0689	2.1328	4.0815	1.0952	5.2627	2.5941	4.4445	1.7806	6.0338	1.7658	5.1902		5.7841
H14	2.8985	3.0689	4.0815	2.1328	5.2627	1.0952	4.4445	2.5941	6.0338	1.7806	5.1902	1.7658	5.7841

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	119.565	C1	N3	H7	116.752
C1	N4	C6	119.565	C1	N4	H8	116.752
O2	C1	N3	122.954	O2	C1	N4	122.954
N3	C1	N4	114.092	N3	C5	H9	109.012
N3	C5	H11	108.914	N3	C5	H13	112.797
N4	C6	H10	109.012	N4	C6	H12	108.914
N4	C6	H14	112.797	C5	N3	H7	116.249
C6	N4	H8	116.249	H9	C5	H11	108.919
H9	C5	H13	109.137	H10	C6	H12	108.919
H10	C6	H14	109.137	H11	C5	H13	107.993
H12	C6	H14	107.993

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

using model chemistry: B3LYPultrafine/TZVP

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	0.312
2	O	-0.412
3	N	-0.308
4	N	-0.308
5	C	-0.253
6	C	-0.253
7	H	0.216
8	H	0.216
9	H	0.118
10	H	0.118
11	H	0.154
12	H	0.154
13	H	0.123
14	H	0.123

	x	y	z
x	6.236	-0.466	0.000
y	-0.466	10.308	0.000
z	0.000	0.000	8.031

<r²>	193.707
(<r²>)^1/2	13.918

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

using model chemistry: B3LYPultrafine/TZVP

States and conformations

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