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	hartrees
Energy at 0K	-304.015690
Energy at 298.15K	-304.025599
HF Energy	-304.015690
Nuclear repulsion energy	248.176114

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3617	3482	19.95
2	A	3139	3022	10.71
3	A	3091	2975	8.51
4	A	3015	2902	5.14
5	A	1754	1688	259.85
6	A	1530	1473	21.60
7	A	1496	1441	0.58
8	A	1479	1424	4.47
9	A	1451	1397	10.39
10	A	1198	1153	0.07
11	A	1177	1133	2.38
12	A	1146	1104	5.54
13	A	922	888	2.40
14	A	515	496	35.09
15	A	400	385	54.30
16	A	222	214	4.16
17	A	179	173	0.01
18	A	81	78	0.06
19	B	3611	3476	7.40
20	B	3139	3022	3.48
21	B	3091	2975	51.65
22	B	3014	2901	121.07
23	B	1562	1504	334.32
24	B	1512	1455	4.76
25	B	1486	1430	74.91
26	B	1454	1399	11.02
27	B	1262	1215	239.78
28	B	1156	1113	34.46
29	B	1145	1102	2.88
30	B	1037	998	1.33
31	B	771	742	13.55
32	B	724	697	18.12
33	B	478	461	113.70
34	B	320	308	41.62
35	B	120	116	10.43
36	B	89	85	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.100
O2	0.000	0.000	1.317
N3	0.000	1.160	-0.653
N4	0.000	-1.160	-0.653
C5	-0.204	2.440	0.009
C6	0.204	-2.440	0.009
H7	-0.372	1.089	-1.585
H8	0.372	-1.089	-1.585
H9	0.019	3.240	-0.697
H10	-0.019	-3.240	-0.697
H11	0.488	2.519	0.842
H12	-0.488	-2.519	0.842
H13	-1.218	2.572	0.393
H14	1.218	-2.572	0.393

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2165	1.3834	1.3834	2.4504	2.4504	2.0411	2.0411	3.3364	3.3364	2.6711	2.6711	2.8613	2.8613
O2	1.2165		2.2864	2.2864	2.7762	2.7762	3.1222	3.1222	3.8145	3.8145	2.6095	2.6095	2.9924	2.9924
N3	1.3834	2.2864		2.3202	1.4554	3.6663	1.0063	2.4627	2.0801	4.4001	2.0789	4.0016	2.1387	4.0633
N4	1.3834	2.2864	2.3202		3.6663	1.4554	2.4627	1.0063	4.4001	2.0801	4.0016	2.0789	4.0633	2.1387
C5	2.4504	2.7762	1.4554	3.6663		4.8973	2.0966	3.9149	1.0892	5.7265	1.0860	5.0370	1.0931	5.2244
C6	2.4504	2.7762	3.6663	1.4554	4.8973		3.9149	2.0966	5.7265	1.0892	5.0370	1.0860	5.2244	1.0931
H7	2.0411	3.1222	1.0063	2.4627	2.0966	3.9149		2.3015	2.3600	4.4329	2.9462	4.3503	2.6137	4.4553
H8	2.0411	3.1222	2.4627	1.0063	3.9149	2.0966	2.3015		4.4329	2.3600	4.3503	2.9462	4.4553	2.6137
H9	3.3364	3.8145	2.0801	4.4001	1.0892	5.7265	2.3600	4.4329		6.4795	1.7628	5.9825	1.7788	6.0338
H10	3.3364	3.8145	4.4001	2.0801	5.7265	1.0892	4.4329	2.3600	6.4795		5.9825	1.7628	6.0338	1.7788
H11	2.6711	2.6095	2.0789	4.0016	1.0860	5.0370	2.9462	4.3503	1.7628	5.9825		5.1320	1.7649	5.1633
H12	2.6711	2.6095	4.0016	2.0789	5.0370	1.0860	4.3503	2.9462	5.9825	1.7628	5.1320		5.1633	1.7649
H13	2.8613	2.9924	2.1387	4.0633	1.0931	5.2244	2.6137	4.4553	1.7788	6.0338	1.7649	5.1633		5.6925
H14	2.8613	2.9924	4.0633	2.1387	5.2244	1.0931	4.4553	2.6137	6.0338	1.7788	5.1633	1.7649	5.6925

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	119.324	C1	N3	H7	116.435
C1	N4	C6	119.324	C1	N4	H8	116.435
O2	C1	N3	123.011	O2	C1	N4	123.011
N3	C1	N4	113.978	N3	C5	H9	108.818
N3	C5	H11	108.911	N3	C5	H13	113.349
N4	C6	H10	108.818	N4	C6	H12	108.911
N4	C6	H14	113.349	C5	N3	H7	115.581
C6	N4	H8	115.581	H9	C5	H11	108.272
H9	C5	H13	109.196	H10	C6	H12	108.272
H10	C6	H14	109.196	H11	C5	H13	108.178
H12	C6	H14	108.178

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

using model chemistry: B3LYP/Def2TZVPP

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	0.370
2	O	-0.411
3	N	-0.252
4	N	-0.252
5	C	-0.166
6	C	-0.166
7	H	0.125
8	H	0.125
9	H	0.094
10	H	0.094
11	H	0.120
12	H	0.120
13	H	0.100
14	H	0.100

	x	y	z
x	6.425	-0.460	0.000
y	-0.460	10.843	0.000
z	0.000	0.000	8.230

<r²>	193.234
(<r²>)^1/2	13.901

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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