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	hartrees
Energy at 0K	-302.042451
Energy at 298.15K	-302.052893
HF Energy	-302.042451
Nuclear repulsion energy	250.159753

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3857	3466	32.34
2	A	3338	3000	18.62
3	A	3281	2948	22.62
4	A	3214	2888	5.46
5	A	1961	1762	338.41
6	A	1679	1509	29.38
7	A	1644	1477	1.62
8	A	1638	1471	2.86
9	A	1602	1440	2.32
10	A	1318	1184	0.00
11	A	1277	1148	1.96
12	A	1252	1125	6.78
13	A	1007	905	1.46
14	A	568	510	72.29
15	A	452	406	66.41
16	A	241	217	4.78
17	A	211	190	0.01
18	A	122	110	0.14
19	B	3853	3462	12.18
20	B	3338	3000	13.78
21	B	3281	2948	76.05
22	B	3213	2886	119.12
23	B	1731	1555	472.42
24	B	1656	1488	3.84
25	B	1637	1471	50.10
26	B	1606	1443	9.73
27	B	1390	1249	266.57
28	B	1273	1144	18.96
29	B	1254	1126	14.49
30	B	1117	1004	5.25
31	B	862	775	67.76
32	B	794	714	23.88
33	B	534	480	135.54
34	B	345	310	46.75
35	B	135	121	1.22
36	B	130	117	9.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.096
O2	0.000	0.000	1.298
N3	0.000	1.150	-0.650
N4	0.000	-1.150	-0.650
C5	-0.211	2.420	0.015
C6	0.211	-2.420	0.015
H7	-0.377	1.072	-1.568
H8	0.377	-1.072	-1.568
H9	-0.009	3.216	-0.691
H10	0.009	-3.216	-0.691
H11	0.473	2.507	0.844
H12	-0.473	-2.507	0.844
H13	-1.223	2.530	0.394
H14	1.223	-2.530	0.394

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2011	1.3705	1.3705	2.4304	2.4304	2.0155	2.0155	3.3107	3.3107	2.6581	2.6581	2.8258	2.8258
O2	1.2011		2.2612	2.2612	2.7470	2.7470	3.0827	3.0827	3.7808	3.7808	2.5909	2.5909	2.9519	2.9519
N3	1.3705	2.2612		2.2995	1.4488	3.6370	0.9957	2.4338	2.0664	4.3657	2.0725	3.9778	2.1189	4.0156
N4	1.3705	2.2612	2.2995		3.6370	1.4488	2.4338	0.9957	4.3657	2.0664	3.9778	2.0725	4.0156	2.1189
C5	2.4304	2.7470	1.4488	3.6370		4.8581	2.0850	3.8790	1.0826	5.6838	1.0790	5.0025	1.0859	5.1675
C6	2.4304	2.7470	3.6370	1.4488	4.8581		3.8790	2.0850	5.6838	1.0826	5.0025	1.0790	5.1675	1.0859
H7	2.0155	3.0827	0.9957	2.4338	2.0850	3.8790		2.2736	2.3447	4.3940	2.9319	4.3168	2.5863	4.4030
H8	2.0155	3.0827	2.4338	0.9957	3.8790	2.0850	2.2736		4.3940	2.3447	4.3168	2.9319	4.4030	2.5863
H9	3.3107	3.7808	2.0664	4.3657	1.0826	5.6838	2.3447	4.3940		6.4314	1.7582	5.9426	1.7663	5.9757
H10	3.3107	3.7808	4.3657	2.0664	5.6838	1.0826	4.3940	2.3447	6.4314		5.9426	1.7582	5.9757	1.7663
H11	2.6581	2.5909	2.0725	3.9778	1.0790	5.0025	2.9319	4.3168	1.7582	5.9426		5.1017	1.7551	5.1119
H12	2.6581	2.5909	3.9778	2.0725	5.0025	1.0790	4.3168	2.9319	5.9426	1.7582	5.1017		5.1119	1.7551
H13	2.8258	2.9519	2.1189	4.0156	1.0859	5.1675	2.5863	4.4030	1.7663	5.9757	1.7551	5.1119		5.6203
H14	2.8258	2.9519	4.0156	2.1189	5.1675	1.0859	4.4030	2.5863	5.9757	1.7663	5.1119	1.7551	5.6203

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	119.074	C1	N3	H7	115.906
C1	N4	C6	119.074	C1	N4	H8	115.906
O2	C1	N3	122.975	O2	C1	N4	122.975
N3	C1	N4	114.051	N3	C5	H9	108.572
N3	C5	H11	109.276	N3	C5	H13	112.649
N4	C6	H10	108.572	N4	C6	H12	109.276
N4	C6	H14	112.649	C5	N3	H7	115.822
C6	N4	H8	115.822	H9	C5	H11	108.857
H9	C5	H13	109.084	H10	C6	H12	108.857
H10	C6	H14	109.084	H11	C5	H13	108.339
H12	C6	H14	108.339

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

using model chemistry: HF/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	0.980
2	O	-0.635
3	N	-0.804
4	N	-0.804
5	C	-0.279
6	C	-0.279
7	H	0.369
8	H	0.369
9	H	0.166
10	H	0.166
11	H	0.207
12	H	0.207
13	H	0.169
14	H	0.169

	x	y	z
x	4.753	-0.290	0.000
y	-0.290	7.905	0.000
z	0.000	0.000	6.605

<r²>	190.260
(<r²>)^1/2	13.793

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

using model chemistry: HF/6-31G*

States and conformations

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