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	hartrees
Energy at 0K	-302.080534
Energy at 298.15K	-302.090921
HF Energy	-302.080534
Nuclear repulsion energy	250.511996

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3869	3503	36.10
2	A	3295	2984	17.66
3	A	3239	2933	19.28
4	A	3171	2871	4.88
5	A	1943	1760	321.46
6	A	1657	1501	28.65
7	A	1620	1467	0.97
8	A	1611	1459	1.44
9	A	1577	1428	3.01
10	A	1306	1183	0.05
11	A	1267	1148	1.59
12	A	1244	1126	6.20
13	A	997	903	1.61
14	A	557	504	50.73
15	A	437	396	62.00
16	A	239	217	4.23
17	A	206	186	0.00
18	A	115	104	0.12
19	B	3864	3498	10.85
20	B	3295	2984	11.11
21	B	3239	2933	69.86
22	B	3170	2870	115.72
23	B	1709	1547	450.80
24	B	1631	1477	1.51
25	B	1610	1457	49.58
26	B	1581	1431	8.71
27	B	1374	1244	261.43
28	B	1259	1140	27.14
29	B	1245	1127	6.62
30	B	1110	1005	4.31
31	B	873	790	44.17
32	B	789	715	22.25
33	B	521	472	112.53
34	B	344	311	44.95
35	B	127	115	8.54
36	B	124	112	1.32

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.098
O2	0.000	0.000	1.293
N3	0.000	1.149	-0.647
N4	0.000	-1.149	-0.647
C5	-0.221	2.417	0.014
C6	0.221	-2.417	0.014
H7	-0.358	1.071	-1.570
H8	0.358	-1.071	-1.570
H9	-0.009	3.216	-0.686
H10	0.009	-3.216	-0.686
H11	0.450	2.502	0.856
H12	-0.450	-2.502	0.856
H13	-1.239	2.528	0.379
H14	1.239	-2.528	0.379

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.1953	1.3692	1.3692	2.4282	2.4282	2.0137	2.0137	3.3099	3.3099	2.6533	2.6533	2.8294	2.8294
O2	1.1953		2.2548	2.2548	2.7430	2.7430	3.0774	3.0774	3.7761	3.7761	2.5799	2.5799	2.9599	2.9599
N3	1.3692	2.2548		2.2976	1.4470	3.6330	0.9927	2.4300	2.0672	4.3646	2.0723	3.9741	2.1191	4.0135
N4	1.3692	2.2548	2.2976		3.6330	1.4470	2.4300	0.9927	4.3646	2.0672	3.9741	2.0723	4.0135	2.1191
C5	2.4282	2.7430	1.4470	3.6330		4.8534	2.0832	3.8736	1.0837	5.6803	1.0801	4.9958	1.0870	5.1686
C6	2.4282	2.7430	3.6330	1.4470	4.8534		3.8736	2.0832	5.6803	1.0837	4.9958	1.0801	5.1686	1.0870
H7	2.0137	3.0774	0.9927	2.4300	2.0832	3.8736		2.2575	2.3459	4.3916	2.9305	4.3196	2.5884	4.3930
H8	2.0137	3.0774	2.4300	0.9927	3.8736	2.0832	2.2575		4.3916	2.3459	4.3196	2.9305	4.3930	2.5884
H9	3.3099	3.7761	2.0672	4.3646	1.0837	5.6803	2.3459	4.3916		6.4313	1.7603	5.9389	1.7668	5.9735
H10	3.3099	3.7761	4.3646	2.0672	5.6803	1.0837	4.3916	2.3459	6.4313		5.9389	1.7603	5.9735	1.7668
H11	2.6533	2.5799	2.0723	3.9741	1.0801	4.9958	2.9305	4.3196	1.7603	5.9389		5.0852	1.7554	5.1142
H12	2.6533	2.5799	3.9741	2.0723	4.9958	1.0801	4.3196	2.9305	5.9389	1.7603	5.0852		5.1142	1.7554
H13	2.8294	2.9599	2.1191	4.0135	1.0870	5.1686	2.5884	4.3930	1.7668	5.9735	1.7554	5.1142		5.6307
H14	2.8294	2.9599	4.0135	2.1191	5.1686	1.0870	4.3930	2.5884	5.9735	1.7668	5.1142	1.7554	5.6307

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	119.110	C1	N3	H7	116.076
C1	N4	C6	119.110	C1	N4	H8	116.076
O2	C1	N3	122.960	O2	C1	N4	122.960
N3	C1	N4	114.080	N3	C5	H9	108.696
N3	C5	H11	109.321	N3	C5	H13	112.728
N4	C6	H10	108.696	N4	C6	H12	109.321
N4	C6	H14	112.728	C5	N3	H7	116.032
C6	N4	H8	116.032	H9	C5	H11	108.878
H9	C5	H13	108.960	H10	C6	H12	108.878
H10	C6	H14	108.960	H11	C5	H13	108.191
H12	C6	H14	108.191

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

using model chemistry: HF/6-31G(2df,p)

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	0.670
2	O	-0.528
3	N	-0.516
4	N	-0.516
5	C	-0.287
6	C	-0.287
7	H	0.280
8	H	0.280
9	H	0.138
10	H	0.138
11	H	0.175
12	H	0.175
13	H	0.138
14	H	0.138

	x	y	z
x	5.208	-0.323	0.000
y	-0.323	8.548	0.000
z	0.000	0.000	6.841

<r²>	189.776
(<r²>)^1/2	13.776

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

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