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	hartrees
Energy at 0K	-302.069074
Energy at 298.15K	-302.079394
HF Energy	-302.069074
Nuclear repulsion energy	248.065791

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3635	3477	24.42
2	A	3179	3042	0.03
3	A	3113	2979	0.00
4	A	3059	2927	1.32
5	A	1757	1681	138.27
6	A	1589	1520	40.15
7	A	1575	1507	0.00
8	A	1523	1457	8.35
9	A	1474	1410	56.24
10	A	1202	1150	4.13
11	A	1196	1144	9.29
12	A	1171	1120	0.00
13	A	938	898	7.12
14	A	516	494	1.22
15	A	338	324	0.00
16	A	257	246	1.03
17	A	189	181	0.00
18	A	140	134	0.00
19	B	3627	3470	7.18
20	B	3178	3041	0.00
21	B	3114	2979	89.84
22	B	3058	2925	138.02
23	B	1612	1542	178.78
24	B	1576	1508	20.58
25	B	1544	1477	292.21
26	B	1483	1419	0.65
27	B	1274	1219	266.76
28	B	1177	1126	1.64
29	B	1173	1122	83.10
30	B	1062	1016	2.28
31	B	787	753	51.48
32	B	718	687	8.75
33	B	556	532	306.87
34	B	402	385	37.27
35	B	166	158	3.01
36	B	124	119	11.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.081
O2	0.000	0.000	1.323
N3	0.000	1.156	-0.662
N4	-0.000	-1.156	-0.662
C5	0.000	2.441	0.021
C6	0.000	-2.441	0.021
H7	-0.001	1.129	-1.670
H8	0.001	-1.129	-1.670
H9	0.891	3.028	-0.220
H10	-0.891	-3.028	-0.220
H11	0.000	2.205	1.085
H12	-0.000	-2.205	1.085
H13	-0.891	3.028	-0.220
H14	0.891	-3.028	-0.220

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2424	1.3740	1.3740	2.4417	2.4417	2.0833	2.0833	3.1706	3.1706	2.4231	2.4231	3.1705	3.1705
O2	1.2424		2.2971	2.2971	2.7668	2.7668	3.1992	3.1992	3.5132	3.5132	2.2179	2.2179	3.5131	3.5131
N3	1.3740	2.2971		2.3121	1.4549	3.6612	1.0088	2.4974	2.1198	4.3006	2.0379	3.7881	2.1198	4.3004
N4	1.3740	2.2971	2.3121		3.6612	1.4549	2.4974	1.0088	4.3006	2.1198	3.7881	2.0379	4.3004	2.1198
C5	2.4417	2.7668	1.4549	3.6612		4.8819	2.1404	3.9499	1.0940	5.5462	1.0904	4.7665	1.0940	5.5461
C6	2.4417	2.7668	3.6612	1.4549	4.8819		3.9499	2.1404	5.5462	1.0940	4.7665	1.0904	5.5461	1.0940
H7	2.0833	3.1992	1.0088	2.4974	2.1404	3.9499		2.2575	2.5511	4.4916	2.9583	4.3252	2.5502	4.4919
H8	2.0833	3.1992	2.4974	1.0088	3.9499	2.1404	2.2575		4.4916	2.5511	4.3252	2.9583	4.4919	2.5502
H9	3.1706	3.5132	2.1198	4.3006	1.0940	5.5462	2.5511	4.4916		6.3127	1.7816	5.4664	1.7829	6.0556
H10	3.1706	3.5132	4.3006	2.1198	5.5462	1.0940	4.4916	2.5511	6.3127		5.4664	1.7816	6.0556	1.7829
H11	2.4231	2.2179	2.0379	3.7881	1.0904	4.7665	2.9583	4.3252	1.7816	5.4664		4.4102	1.7816	5.4663
H12	2.4231	2.2179	3.7881	2.0379	4.7665	1.0904	4.3252	2.9583	5.4664	1.7816	4.4102		5.4663	1.7816
H13	3.1705	3.5131	2.1198	4.3004	1.0940	5.5461	2.5502	4.4919	1.7829	6.0556	1.7816	5.4663		6.3125
H14	3.1705	3.5131	4.3004	2.1198	5.5461	1.0940	4.4919	2.5502	6.0556	1.7829	5.4663	1.7816	6.3125

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	119.310	C1	N3	H7	121.165
C1	N4	C6	119.310	C1	N4	H8	121.165
O2	C1	N3	122.716	O2	C1	N4	122.716
N3	C1	N4	114.568	N3	C5	H9	111.761
N3	C5	H11	105.483	N3	C5	H13	111.761
N4	C6	H10	111.761	N4	C6	H12	105.483
N4	C6	H14	111.761	C5	N3	H7	119.525
C6	N4	H8	119.525	H9	C5	H11	109.292
H9	C5	H13	109.153	H10	C6	H12	109.292
H10	C6	H14	109.153	H11	C5	H13	109.295
H12	C6	H14	109.295

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

using model chemistry: B1B95/3-21G

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	0.941
2	O	-0.549
3	N	-0.756
4	N	-0.756
5	C	-0.429
6	C	-0.429
7	H	0.312
8	H	0.312
9	H	0.207
10	H	0.207
11	H	0.263
12	H	0.263
13	H	0.207
14	H	0.207

<r²>	192.064
(<r²>)^1/2	13.859

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

using model chemistry: B1B95/3-21G

States and conformations

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