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	hartrees
Energy at 0K	-302.149221
Energy at 298.15K	-302.159652
HF Energy	-302.149221
Nuclear repulsion energy	250.397697

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3857	3505	40.86
2	A	3289	2988	20.84
3	A	3241	2944	20.31
4	A	3174	2884	6.34
5	A	1919	1744	385.63
6	A	1659	1508	38.44
7	A	1623	1474	2.68
8	A	1610	1463	2.21
9	A	1582	1438	3.85
10	A	1310	1190	0.08
11	A	1263	1148	0.97
12	A	1243	1129	6.85
13	A	998	907	2.56
14	A	553	503	49.00
15	A	431	391	69.90
16	A	238	216	5.60
17	A	205	187	0.06
18	A	125	114	0.17
19	B	3852	3500	10.43
20	B	3288	2988	13.08
21	B	3241	2944	69.46
22	B	3173	2883	116.20
23	B	1705	1550	466.57
24	B	1634	1485	1.06
25	B	1609	1462	44.78
26	B	1587	1442	8.29
27	B	1374	1248	275.62
28	B	1261	1146	29.01
29	B	1246	1132	6.80
30	B	1100	1000	4.81
31	B	861	782	44.46
32	B	791	719	19.36
33	B	518	471	128.50
34	B	343	312	44.92
35	B	141	128	0.44
36	B	127	115	10.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.097
O2	0.000	0.000	1.294
N3	0.000	1.149	-0.646
N4	0.000	-1.149	-0.646
C5	-0.216	2.420	0.014
C6	0.216	-2.420	0.014
H7	-0.354	1.072	-1.570
H8	0.354	-1.072	-1.570
H9	-0.046	3.212	-0.704
H10	0.046	-3.212	-0.704
H11	0.485	2.531	0.826
H12	-0.485	-2.531	0.826
H13	-1.220	2.515	0.416
H14	1.220	-2.515	0.416

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.1967	1.3681	1.3681	2.4316	2.4316	2.0135	2.0135	3.3106	3.3106	2.6780	2.6780	2.8131	2.8131
O2	1.1967		2.2542	2.2542	2.7465	2.7465	3.0785	3.0785	3.7826	3.7826	2.6190	2.6190	2.9296	2.9296
N3	1.3681	2.2542		2.2979	1.4488	3.6363	0.9930	2.4316	2.0644	4.3615	2.0763	3.9927	2.1168	4.0047
N4	1.3681	2.2542	2.2979		3.6363	1.4488	2.4316	0.9930	4.3615	2.0644	3.9927	2.0763	4.0047	2.1168
C5	2.4316	2.7465	1.4488	3.6363		4.8603	2.0851	3.8772	1.0819	5.6841	1.0789	5.0246	1.0853	5.1556
C6	2.4316	2.7465	3.6363	1.4488	4.8603		3.8772	2.0851	5.6841	1.0819	5.0246	1.0789	5.1556	1.0853
H7	2.0135	3.0785	0.9930	2.4316	2.0851	3.8772		2.2576	2.3293	4.3890	2.9283	4.3290	2.6034	4.3915
H8	2.0135	3.0785	2.4316	0.9930	3.8772	2.0851	2.2576		4.3890	2.3293	4.3290	2.9283	4.3915	2.6034
H9	3.3106	3.7826	2.0644	4.3615	1.0819	5.6841	2.3293	4.3890		6.4246	1.7568	5.9592	1.7658	5.9708
H10	3.3106	3.7826	4.3615	2.0644	5.6841	1.0819	4.3890	2.3293	6.4246		5.9592	1.7568	5.9708	1.7658
H11	2.6780	2.6190	2.0763	3.9927	1.0789	5.0246	2.9283	4.3290	1.7568	5.9592		5.1538	1.7542	5.1151
H12	2.6780	2.6190	3.9927	2.0763	5.0246	1.0789	4.3290	2.9283	5.9592	1.7568	5.1538		5.1151	1.7542
H13	2.8131	2.9296	2.1168	4.0047	1.0853	5.1556	2.6034	4.3915	1.7658	5.9708	1.7542	5.1151		5.5900
H14	2.8131	2.9296	4.0047	2.1168	5.1556	1.0853	4.3915	2.6034	5.9708	1.7658	5.1151	1.7542	5.5900

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	119.332	C1	N3	H7	116.132
C1	N4	C6	119.332	C1	N4	H8	116.132
O2	C1	N3	122.879	O2	C1	N4	122.879
N3	C1	N4	114.243	N3	C5	H9	108.449
N3	C5	H11	109.589	N3	C5	H13	112.514
N4	C6	H10	108.449	N4	C6	H12	109.589
N4	C6	H14	112.514	C5	N3	H7	116.034
C6	N4	H8	116.034	H9	C5	H11	108.784
H9	C5	H13	109.136	H10	C6	H12	108.784
H10	C6	H14	109.136	H11	C5	H13	108.307
H12	C6	H14	108.307

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

using model chemistry: HF/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	0.391
2	O	-0.508
3	N	-0.317
4	N	-0.317
5	C	-0.133
6	C	-0.133
7	H	0.220
8	H	0.220
9	H	0.083
10	H	0.083
11	H	0.116
12	H	0.116
13	H	0.089
14	H	0.089

	x	y	z
x	5.769	-0.325	0.000
y	-0.325	8.601	0.000
z	0.000	0.000	7.302

<r²>	190.390
(<r²>)^1/2	13.798

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

using model chemistry: HF/TZVP

States and conformations

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