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	hartrees
Energy at 0K	-303.888314
Energy at 298.15K	-303.898275
HF Energy	-303.888314
Nuclear repulsion energy	247.471004

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3568	3423	5.46
2	A	3181	3052	8.51
3	A	3111	2985	9.37
4	A	3033	2909	2.41
5	A	1789	1717	212.78
6	A	1562	1499	15.17
7	A	1534	1472	0.31
8	A	1498	1437	9.65
9	A	1468	1408	11.35
10	A	1200	1151	0.17
11	A	1183	1135	1.14
12	A	1151	1104	8.10
13	A	925	888	1.09
14	A	538	516	64.33
15	A	430	412	41.15
16	A	224	214	2.48
17	A	185	177	0.05
18	A	84	81	0.45
19	B	3564	3419	6.73
20	B	3181	3052	3.23
21	B	3112	2985	76.08
22	B	3031	2908	149.88
23	B	1584	1520	215.29
24	B	1542	1480	24.98
25	B	1524	1462	154.66
26	B	1471	1412	13.12
27	B	1260	1209	260.59
28	B	1165	1118	27.53
29	B	1147	1101	18.73
30	B	1050	1007	1.71
31	B	747	717	10.65
32	B	729	699	40.16
33	B	508	488	128.85
34	B	324	311	46.34
35	B	122	117	9.58
36	B	87	84	0.33

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.098
O2	0.000	0.000	1.327
N3	0.000	1.162	-0.661
N4	0.000	-1.162	-0.661
C5	-0.253	2.431	0.010
C6	0.253	-2.431	0.010
H7	-0.376	1.079	-1.599
H8	0.376	-1.079	-1.599
H9	0.163	3.245	-0.591
H10	-0.163	-3.245	-0.591
H11	0.247	2.399	0.978
H12	-0.247	-2.399	0.978
H13	-1.323	2.617	0.180
H14	1.323	-2.617	0.180

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2287	1.3885	1.3885	2.4453	2.4453	2.0466	2.0466	3.3214	3.3214	2.5666	2.5666	2.9329	2.9329
O2	1.2287		2.3032	2.3032	2.7762	2.7762	3.1418	3.1418	3.7729	3.7729	2.4364	2.4364	3.1484	3.1484
N3	1.3885	2.3032		2.3246	1.4569	3.6637	1.0140	2.4587	2.0904	4.4110	2.0679	3.9277	2.1380	4.0909
N4	1.3885	2.3032	2.3246		3.6637	1.4569	2.4587	1.0140	4.4110	2.0904	3.9277	2.0679	4.0909	2.1380
C5	2.4453	2.7762	1.4569	3.6637		4.8874	2.1049	3.9118	1.0938	5.7080	1.0902	4.9252	1.0990	5.2900
C6	2.4453	2.7762	3.6637	1.4569	4.8874		3.9118	2.1049	5.7080	1.0938	4.9252	1.0902	5.2900	1.0990
H7	2.0466	3.1418	1.0140	2.4587	2.1049	3.9118		2.2853	2.4493	4.4455	2.9616	4.3305	2.5348	4.4392
H8	2.0466	3.1418	2.4587	1.0140	3.9118	2.1049	2.2853		4.4455	2.4493	4.3305	2.9616	4.4392	2.5348
H9	3.3214	3.7729	2.0904	4.4110	1.0938	5.7080	2.4493	4.4455		6.4984	1.7843	5.8718	1.7873	6.0247
H10	3.3214	3.7729	4.4110	2.0904	5.7080	1.0938	4.4455	2.4493	6.4984		5.8718	1.7843	6.0247	1.7873
H11	2.5666	2.4364	2.0679	3.9277	1.0902	4.9252	2.9616	4.3305	1.7843	5.8718		4.8225	1.7746	5.1908
H12	2.5666	2.4364	3.9277	2.0679	4.9252	1.0902	4.3305	2.9616	5.8718	1.7843	4.8225		5.1908	1.7746
H13	2.9329	3.1484	2.1380	4.0909	1.0990	5.2900	2.5348	4.4392	1.7873	6.0247	1.7746	5.1908		5.8636
H14	2.9329	3.1484	4.0909	2.1380	5.2900	1.0990	4.4392	2.5348	6.0247	1.7873	5.1908	1.7746	5.8636

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	118.473	C1	N3	H7	115.951
C1	N4	C6	118.473	C1	N4	H8	115.951
O2	C1	N3	123.169	O2	C1	N4	123.169
N3	C1	N4	113.662	N3	C5	H9	109.247
N3	C5	H11	107.682	N3	C5	H13	112.796
N4	C6	H10	109.247	N4	C6	H12	107.682
N4	C6	H14	112.796	C5	N3	H7	115.669
C6	N4	H8	115.669	H9	C5	H11	109.560
H9	C5	H13	109.192	H10	C6	H12	109.560
H10	C6	H14	109.192	H11	C5	H13	108.314
H12	C6	H14	108.314

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

using model chemistry: TPSSh/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	0.772
2	O	-0.540
3	N	-0.642
4	N	-0.642
5	C	-0.335
6	C	-0.335
7	H	0.326
8	H	0.326
9	H	0.162
10	H	0.162
11	H	0.210
12	H	0.210
13	H	0.163
14	H	0.163

	x	y	z
x	5.031	-0.496	0.000
y	-0.496	9.620	0.000
z	0.000	0.000	7.141

<r²>	192.752
(<r²>)^1/2	13.884

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

using model chemistry: TPSSh/6-31G*

States and conformations

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