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	hartrees
Energy at 0K	-302.164952
Energy at 298.15K	-302.175309
HF Energy	-302.164952
Nuclear repulsion energy	250.554696

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3860	3492	42.92
2	A	3275	2962	20.36
3	A	3230	2922	19.95
4	A	3167	2865	6.33
5	A	1907	1725	374.31
6	A	1657	1499	35.92
7	A	1621	1466	2.00
8	A	1606	1453	1.66
9	A	1580	1429	4.70
10	A	1308	1183	0.20
11	A	1264	1144	1.19
12	A	1242	1124	5.60
13	A	995	900	2.70
14	A	547	495	36.90
15	A	411	371	62.33
16	A	235	213	5.78
17	A	202	183	0.01
18	A	124	112	0.11
19	B	3855	3487	9.16
20	B	3275	2962	12.82
21	B	3230	2922	62.14
22	B	3166	2864	117.71
23	B	1707	1544	472.12
24	B	1632	1476	0.25
25	B	1606	1452	39.65
26	B	1583	1432	8.85
27	B	1374	1243	268.88
28	B	1260	1140	28.76
29	B	1246	1127	3.88
30	B	1101	996	4.69
31	B	870	787	36.99
32	B	784	710	19.43
33	B	506	458	119.64
34	B	340	307	44.37
35	B	137	124	0.33
36	B	126	114	11.40

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.095
O2	0.000	0.000	1.292
N3	0.000	1.149	-0.644
N4	0.000	-1.149	-0.644
C5	-0.206	2.421	0.015
C6	0.206	-2.421	0.015
H7	-0.336	1.075	-1.573
H8	0.336	-1.075	-1.573
H9	-0.051	3.210	-0.708
H10	0.051	-3.210	-0.708
H11	0.509	2.536	0.813
H12	-0.509	-2.536	0.813
H13	-1.202	2.515	0.434
H14	1.202	-2.515	0.434

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.1975	1.3659	1.3659	2.4310	2.4310	2.0128	2.0128	3.3092	3.3092	2.6847	2.6847	2.8075	2.8075
O2	1.1975		2.2514	2.2514	2.7451	2.7451	3.0790	3.0790	3.7825	3.7825	2.6306	2.6306	2.9163	2.9163
N3	1.3659	2.2514		2.2979	1.4471	3.6359	0.9910	2.4338	2.0627	4.3597	2.0754	3.9954	2.1143	4.0034
N4	1.3659	2.2514	2.2979		3.6359	1.4471	2.4338	0.9910	4.3597	2.0627	3.9954	2.0754	4.0034	2.1143
C5	2.4310	2.7451	1.4471	3.6359		4.8593	2.0855	3.8779	1.0811	5.6829	1.0782	5.0301	1.0842	5.1495
C6	2.4310	2.7451	3.6359	1.4471	4.8593		3.8779	2.0855	5.6829	1.0811	5.0301	1.0782	5.1495	1.0842
H7	2.0128	3.0790	0.9910	2.4338	2.0855	3.8779		2.2530	2.3211	4.3888	2.9232	4.3323	2.6170	4.3908
H8	2.0128	3.0790	2.4338	0.9910	3.8779	2.0855	2.2530		4.3888	2.3211	4.3323	2.9232	4.3908	2.6170
H9	3.3092	3.7825	2.0627	4.3597	1.0811	5.6829	2.3211	4.3888		6.4208	1.7555	5.9618	1.7637	5.9702
H10	3.3092	3.7825	4.3597	2.0627	5.6829	1.0811	4.3888	2.3211	6.4208		5.9618	1.7555	5.9702	1.7637
H11	2.6847	2.6306	2.0754	3.9954	1.0782	5.0301	2.9232	4.3323	1.7555	5.9618		5.1734	1.7522	5.1123
H12	2.6847	2.6306	3.9954	2.0754	5.0301	1.0782	4.3323	2.9232	5.9618	1.7555	5.1734		5.1123	1.7522
H13	2.8075	2.9163	2.1143	4.0034	1.0842	5.1495	2.6170	4.3908	1.7637	5.9702	1.7522	5.1123		5.5741
H14	2.8075	2.9163	4.0034	2.1143	5.1495	1.0842	4.3908	2.6170	5.9702	1.7637	5.1123	1.7522	5.5741

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	119.552	C1	N3	H7	116.398
C1	N4	C6	119.552	C1	N4	H8	116.398
O2	C1	N3	122.740	O2	C1	N4	122.740
N3	C1	N4	114.519	N3	C5	H9	108.484
N3	C5	H11	109.679	N3	C5	H13	112.500
N4	C6	H10	108.484	N4	C6	H12	109.679
N4	C6	H14	112.500	C5	N3	H7	116.351
C6	N4	H8	116.351	H9	C5	H11	108.780
H9	C5	H13	109.080	H10	C6	H12	108.780
H10	C6	H14	109.080	H11	C5	H13	108.253
H12	C6	H14	108.253

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

using model chemistry: HF/daug-cc-pVTZ

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	0.904
2	O	-1.127
3	N	-0.310
4	N	-0.310
5	C	-1.652
6	C	-1.652
7	H	0.418
8	H	0.418
9	H	0.468
10	H	0.468
11	H	0.597
12	H	0.597
13	H	0.590
14	H	0.590

	x	y	z
x	6.326	-0.308	0.000
y	-0.308	9.725	0.000
z	0.000	0.000	7.872

<r²>	190.305
(<r²>)^1/2	13.795

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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