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	hartrees
Energy at 0K	-302.329681
Energy at 298.15K	-302.339318
HF Energy	-302.329681
Nuclear repulsion energy	249.053251

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3547	3507	26.02
2	A	3065	3030	1.67
3	A	3023	2989	0.00
4	A	2956	2922	0.35
5	A	1737	1718	240.61
6	A	1476	1459	23.56
7	A	1409	1393	0.41
8	A	1400	1384	0.00
9	A	1332	1317	30.83
10	A	1209	1195	5.35
11	A	1126	1113	11.46
12	A	1092	1080	0.00
13	A	911	900	10.59
14	A	499	493	1.10
15	A	255	252	0.00
16	A	234	231	1.92
17	A	142	141	0.00
18	A	57	56	0.00
19	B	3542	3502	8.16
20	B	3064	3029	0.14
21	B	3023	2989	46.05
22	B	2954	2920	167.69
23	B	1572	1554	494.68
24	B	1411	1395	48.50
25	B	1402	1386	13.15
26	B	1341	1325	6.84
27	B	1214	1200	126.07
28	B	1103	1091	7.61
29	B	1102	1090	0.05
30	B	1071	1058	28.00
31	B	747	739	0.96
32	B	678	671	3.58
33	B	444	439	169.96
34	B	356	352	35.87
35	B	146	144	6.23
36	B	87	87	12.51

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.088
O2	0.000	0.000	1.320
N3	0.000	1.155	-0.645
N4	0.000	-1.155	-0.645
C5	-0.000	2.429	0.005
C6	0.000	-2.429	0.005
H7	-0.001	1.106	-1.662
H8	0.001	-1.106	-1.662
H9	0.901	3.025	-0.242
H10	-0.901	-3.025	-0.242
H11	-0.000	2.218	1.092
H12	0.000	-2.218	1.092
H13	-0.903	3.024	-0.242
H14	0.903	-3.024	-0.242

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2320	1.3680	1.3680	2.4304	2.4304	2.0704	2.0704	3.1736	3.1736	2.4345	2.4345	3.1733	3.1733
O2	1.2320		2.2792	2.2792	2.7620	2.7620	3.1805	3.1805	3.5215	3.5215	2.2296	2.2296	3.5212	3.5212
N3	1.3680	2.2792		2.3105	1.4300	3.6427	1.0184	2.4799	2.1144	4.2953	2.0360	3.7940	2.1144	4.2950
N4	1.3680	2.2792	2.3105		3.6427	1.4300	2.4799	1.0184	4.2953	2.1144	3.7940	2.0360	4.2950	2.1144
C5	2.4304	2.7620	1.4300	3.6427		4.8580	2.1281	3.9088	1.1086	5.5334	1.1070	4.7723	1.1086	5.5331
C6	2.4304	2.7620	3.6427	1.4300	4.8580		3.9088	2.1281	5.5334	1.1086	4.7723	1.1070	5.5331	1.1086
H7	2.0704	3.1805	1.0184	2.4799	2.1281	3.9088		2.2129	2.5519	4.4607	2.9697	4.3168	2.5515	4.4607
H8	2.0704	3.1805	2.4799	1.0184	3.9088	2.1281	2.2129		4.4607	2.5519	4.3168	2.9697	4.4607	2.5515
H9	3.1736	3.5215	2.1144	4.2953	1.1086	5.5334	2.5519	4.4607		6.3128	1.8006	5.4843	1.8038	6.0494
H10	3.1736	3.5215	4.2953	2.1144	5.5334	1.1086	4.4607	2.5519	6.3128		5.4843	1.8006	6.0494	1.8038
H11	2.4345	2.2296	2.0360	3.7940	1.1070	4.7723	2.9697	4.3168	1.8006	5.4843		4.4358	1.8006	5.4840
H12	2.4345	2.2296	3.7940	2.0360	4.7723	1.1070	4.3168	2.9697	5.4843	1.8006	4.4358		5.4840	1.8006
H13	3.1733	3.5212	2.1144	4.2950	1.1086	5.5331	2.5515	4.4607	1.8038	6.0494	1.8006	5.4840		6.3123
H14	3.1733	3.5212	4.2950	2.1144	5.5331	1.1086	4.4607	2.5515	6.0494	1.8038	5.4840	1.8006	6.3123

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	120.580	C1	N3	H7	119.636
C1	N4	C6	120.580	C1	N4	H8	119.636
O2	C1	N3	122.384	O2	C1	N4	122.384
N3	C1	N4	115.231	N3	C5	H9	112.178
N3	C5	H11	106.042	N3	C5	H13	112.179
N4	C6	H10	112.178	N4	C6	H12	106.042
N4	C6	H14	112.179	C5	N3	H7	119.784
C6	N4	H8	119.784	H9	C5	H11	108.714
H9	C5	H13	108.882	H10	C6	H12	108.714
H10	C6	H14	108.882	H11	C5	H13	108.712
H12	C6	H14	108.712

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

using model chemistry: LSDA/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	0.482
2	O	-0.455
3	N	0.082
4	N	0.082
5	C	0.730
6	C	0.730
7	H	-0.187
8	H	-0.187
9	H	-0.207
10	H	-0.207
11	H	-0.225
12	H	-0.225
13	H	-0.207
14	H	-0.207

<r²>	191.980
(<r²>)^1/2	13.856

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

using model chemistry: LSDA/aug-cc-pVDZ

States and conformations

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