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	hartrees
Energy at 0K	-303.548919
Energy at 298.15K	-303.559010
HF Energy	-303.255829
Nuclear repulsion energy	247.875528

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3615	3431	14.19
2	A	3212	3048	9.59
3	A	3154	2993	10.16
4	A	3072	2916	4.30
5	A	1804	1712	208.42
6	A	1570	1490	14.56
7	A	1542	1464	0.19
8	A	1512	1435	7.72
9	A	1488	1412	6.55
10	A	1220	1158	0.00
11	A	1197	1136	1.00
12	A	1165	1106	7.91
13	A	937	890	0.57
14	A	560	531	94.32
15	A	448	426	39.29
16	A	229	217	3.16
17	A	193	183	0.10
18	A	93	88	0.26
19	B	3612	3428	9.43
20	B	3211	3048	5.48
21	B	3154	2994	55.53
22	B	3071	2915	114.22
23	B	1596	1515	290.54
24	B	1554	1475	18.26
25	B	1534	1456	104.14
26	B	1491	1415	13.29
27	B	1286	1221	231.44
28	B	1180	1120	28.23
29	B	1165	1105	11.46
30	B	1064	1010	1.52
31	B	760	722	38.76
32	B	744	706	23.47
33	B	512	486	116.69
34	B	328	311	44.73
35	B	125	119	8.28
36	B	99	94	0.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.095
O2	0.000	0.000	1.322
N3	0.000	1.160	-0.666
N4	0.000	-1.160	-0.666
C5	-0.241	2.424	0.015
C6	0.241	-2.424	0.015
H7	-0.418	1.075	-1.583
H8	0.418	-1.075	-1.583
H9	0.038	3.243	-0.650
H10	-0.038	-3.243	-0.650
H11	0.383	2.458	0.907
H12	-0.383	-2.458	0.907
H13	-1.285	2.550	0.326
H14	1.285	-2.550	0.326

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2269	1.3873	1.3873	2.4371	2.4371	2.0360	2.0360	3.3274	3.3274	2.6171	2.6171	2.8650	2.8650
O2	1.2269		2.3013	2.3013	2.7639	2.7639	3.1253	3.1253	3.7953	3.7953	2.5223	2.5223	3.0243	3.0243
N3	1.3873	2.3013		2.3208	1.4555	3.6563	1.0115	2.4524	2.0827	4.4033	2.0746	3.9642	2.1368	4.0501
N4	1.3873	2.3013	2.3208		3.6563	1.4555	2.4524	1.0115	4.4033	2.0827	3.9642	2.0746	4.0501	2.1368
C5	2.4371	2.7639	1.4555	3.6563		4.8716	2.0988	3.9030	1.0915	5.7091	1.0885	4.9649	1.0965	5.2121
C6	2.4371	2.7639	3.6563	1.4555	4.8716		3.9030	2.0988	5.7091	1.0915	4.9649	1.0885	5.2121	1.0965
H7	2.0360	3.1253	1.0115	2.4524	2.0988	3.9030		2.3073	2.4032	4.4339	2.9586	4.3228	2.5634	4.4371
H8	2.0360	3.1253	2.4524	1.0115	3.9030	2.0988	2.3073		4.4339	2.4032	4.3228	2.9586	4.4371	2.5634
H9	3.3274	3.7953	2.0827	4.4033	1.0915	5.7091	2.4032	4.4339		6.4858	1.7773	5.9248	1.7838	6.0055
H10	3.3274	3.7953	4.4033	2.0827	5.7091	1.0915	4.4339	2.4032	6.4858		5.9248	1.7773	6.0055	1.7838
H11	2.6171	2.5223	2.0746	3.9642	1.0885	4.9649	2.9586	4.3228	1.7773	5.9248		4.9759	1.7685	5.1222
H12	2.6171	2.5223	3.9642	2.0746	4.9649	1.0885	4.3228	2.9586	5.9248	1.7773	4.9759		5.1222	1.7685
H13	2.8650	3.0243	2.1368	4.0501	1.0965	5.2121	2.5634	4.4371	1.7838	6.0055	1.7685	5.1222		5.7114
H14	2.8650	3.0243	4.0501	2.1368	5.2121	1.0965	4.4371	2.5634	6.0055	1.7838	5.1222	1.7685	5.7114

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	118.004	C1	N3	H7	115.256
C1	N4	C6	118.004	C1	N4	H8	115.256
O2	C1	N3	123.238	O2	C1	N4	123.238
N3	C1	N4	113.525	N3	C5	H9	108.875
N3	C5	H11	108.414	N3	C5	H13	112.965
N4	C6	H10	108.875	N4	C6	H12	108.414
N4	C6	H14	112.965	C5	N3	H7	115.405
C6	N4	H8	115.405	H9	C5	H11	109.225
H9	C5	H13	109.230	H10	C6	H12	109.225
H10	C6	H14	109.230	H11	C5	H13	108.072
H12	C6	H14	108.072

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

using model chemistry: B2PLYP/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	0.754
2	O	-0.529
3	N	-0.646
4	N	-0.646
5	C	-0.306
6	C	-0.306
7	H	0.329
8	H	0.329
9	H	0.154
10	H	0.154
11	H	0.198
12	H	0.198
13	H	0.158
14	H	0.158

	x	y	z
x	4.934	-0.428	0.000
y	-0.428	9.108	0.000
z	0.000	0.000	7.072

<r²>	192.162
(<r²>)^1/2	13.862

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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