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	hartrees
Energy at 0K	-303.812161
Energy at 298.15K	-303.822233
HF Energy	-303.812161
Nuclear repulsion energy	248.852808

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3676	3676	23.36
2	A	3184	3184	6.24
3	A	3122	3122	7.19
4	A	3037	3037	2.09
5	A	1832	1832	239.39
6	A	1544	1544	22.46
7	A	1510	1510	0.06
8	A	1499	1499	2.66
9	A	1439	1439	9.38
10	A	1222	1222	1.51
11	A	1196	1196	1.06
12	A	1164	1164	5.17
13	A	937	937	2.18
14	A	529	529	34.10
15	A	402	402	53.62
16	A	226	226	2.93
17	A	190	190	0.01
18	A	110	110	0.11
19	B	3672	3672	9.79
20	B	3183	3183	2.40
21	B	3122	3122	56.52
22	B	3036	3036	124.35
23	B	1592	1592	379.89
24	B	1521	1521	9.07
25	B	1502	1502	88.53
26	B	1443	1443	6.51
27	B	1278	1278	208.71
28	B	1171	1171	22.54
29	B	1149	1149	8.14
30	B	1078	1078	0.73
31	B	785	785	16.81
32	B	733	733	19.79
33	B	488	488	113.41
34	B	324	324	48.13
35	B	127	127	10.57
36	B	105	105	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.101
O2	0.000	0.000	1.316
N3	0.000	1.155	-0.653
N4	0.000	-1.155	-0.653
C5	-0.217	2.424	0.007
C6	0.217	-2.424	0.007
H7	-0.346	1.078	-1.595
H8	0.346	-1.078	-1.595
H9	0.189	3.230	-0.610
H10	-0.189	-3.230	-0.610
H11	0.306	2.406	0.963
H12	-0.306	-2.406	0.963
H13	-1.277	2.626	0.205
H14	1.277	-2.626	0.205

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2145	1.3794	1.3794	2.4360	2.4360	2.0391	2.0391	3.3130	3.3130	2.5738	2.5738	2.9220	2.9220
O2	1.2145		2.2825	2.2825	2.7639	2.7639	3.1229	3.1229	3.7654	3.7654	2.4509	2.4509	3.1243	3.1243
N3	1.3794	2.2825		2.3099	1.4471	3.6462	1.0063	2.4480	2.0844	4.3895	2.0663	3.9223	2.1287	4.0820
N4	1.3794	2.2825	2.3099		3.6462	1.4471	2.4480	1.0063	4.3895	2.0844	3.9223	2.0663	4.0820	2.1287
C5	2.4360	2.7639	1.4471	3.6462		4.8684	2.0962	3.8922	1.0927	5.6884	1.0900	4.9249	1.0975	5.2706
C6	2.4360	2.7639	3.6462	1.4471	4.8684		3.8922	2.0962	5.6884	1.0927	4.9249	1.0900	5.2706	1.0975
H7	2.0391	3.1229	1.0063	2.4480	2.0962	3.8922		2.2646	2.4267	4.4222	2.9546	4.3220	2.5497	4.4265
H8	2.0391	3.1229	2.4480	1.0063	3.8922	2.0962	2.2646		4.4222	2.4267	4.3220	2.9546	4.4265	2.5497
H9	3.3130	3.7654	2.0844	4.3895	1.0927	5.6884	2.4267	4.4222		6.4716	1.7794	5.8724	1.7830	6.0120
H10	3.3130	3.7654	4.3895	2.0844	5.6884	1.0927	4.4222	2.4267	6.4716		5.8724	1.7794	6.0120	1.7830
H11	2.5738	2.4509	2.0663	3.9223	1.0900	4.9249	2.9546	4.3220	1.7794	5.8724		4.8507	1.7694	5.1804
H12	2.5738	2.4509	3.9223	2.0663	4.9249	1.0900	4.3220	2.9546	5.8724	1.7794	4.8507		5.1804	1.7694
H13	2.9220	3.1243	2.1287	4.0820	1.0975	5.2706	2.5497	4.4265	1.7830	6.0120	1.7694	5.1804		5.8403
H14	2.9220	3.1243	4.0820	2.1287	5.2706	1.0975	4.4265	2.5497	6.0120	1.7830	5.1804	1.7694	5.8403

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	119.032	C1	N3	H7	116.591
C1	N4	C6	119.032	C1	N4	H8	116.591
O2	C1	N3	123.146	O2	C1	N4	123.146
N3	C1	N4	113.708	N3	C5	H9	109.517
N3	C5	H11	108.237	N3	C5	H13	112.844
N4	C6	H10	109.517	N4	C6	H12	108.237
N4	C6	H14	112.844	C5	N3	H7	116.236
C6	N4	H8	116.236	H9	C5	H11	109.217
H9	C5	H13	108.989	H10	C6	H12	109.217
H10	C6	H14	108.989	H11	C5	H13	107.971
H12	C6	H14	107.971

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

using model chemistry: wB97X-D/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	0.521
2	O	-0.416
3	N	-0.417
4	N	-0.417
5	C	-0.353
6	C	-0.353
7	H	0.261
8	H	0.261
9	H	0.138
10	H	0.138
11	H	0.181
12	H	0.181
13	H	0.138
14	H	0.138

	x	y	z
x	5.433	-0.409	0.000
y	-0.409	9.717	0.000
z	0.000	0.000	7.222

<r²>	191.218
(<r²>)^1/2	13.828

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

using model chemistry: wB97X-D/6-31G(2df,p)

States and conformations

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