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	hartrees
Energy at 0K	-303.766828
Energy at 298.15K	-303.776923
HF Energy	-303.766828
Nuclear repulsion energy	248.934527

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3673	3513	27.82
2	A	3196	3058	5.57
3	A	3141	3005	7.48
4	A	3056	2923	3.98
5	A	1803	1725	305.89
6	A	1537	1470	25.26
7	A	1502	1437	0.44
8	A	1487	1422	3.27
9	A	1456	1393	9.00
10	A	1218	1165	1.10
11	A	1192	1140	3.65
12	A	1147	1097	6.04
13	A	941	900	4.41
14	A	526	503	33.30
15	A	399	382	60.59
16	A	249	238	3.20
17	A	179	171	0.02
18	A	105	100	0.69
19	B	3669	3509	10.58
20	B	3196	3058	2.63
21	B	3141	3005	50.62
22	B	3055	2922	129.16
23	B	1591	1522	452.95
24	B	1514	1448	7.18
25	B	1495	1430	77.65
26	B	1462	1399	6.24
27	B	1275	1219	192.17
28	B	1160	1110	8.26
29	B	1147	1097	19.89
30	B	1073	1026	1.21
31	B	771	737	12.23
32	B	728	696	22.22
33	B	491	469	136.79
34	B	349	334	45.49
35	B	123	117	10.84
36	B	115	110	2.48

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.089
O2	0.000	0.000	1.312
N3	0.000	1.157	-0.656
N4	0.000	-1.157	-0.656
C5	-0.194	2.423	0.015
C6	0.194	-2.423	0.015
H7	-0.339	1.089	-1.602
H8	0.339	-1.089	-1.602
H9	0.181	3.228	-0.618
H10	-0.181	-3.228	-0.618
H11	0.372	2.409	0.944
H12	-0.372	-2.409	0.944
H13	-1.243	2.617	0.261
H14	1.243	-2.617	0.261

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2230	1.3759	1.3759	2.4319	2.4319	2.0396	2.0396	3.3093	3.3093	2.5829	2.5829	2.9021	2.9021
O2	1.2230		2.2827	2.2827	2.7553	2.7553	3.1291	3.1291	3.7653	3.7653	2.4648	2.4648	3.0820	3.0820
N3	1.3759	2.2827		2.3137	1.4458	3.6473	1.0071	2.4606	2.0791	4.3885	2.0653	3.9258	2.1251	4.0773
N4	1.3759	2.2827	2.3137		3.6473	1.4458	2.4606	1.0071	4.3885	2.0791	3.9258	2.0653	4.0773	2.1251
C5	2.4319	2.7553	1.4458	3.6473		4.8616	2.1008	3.9028	1.0902	5.6862	1.0882	4.9236	1.0952	5.2463
C6	2.4319	2.7553	3.6473	1.4458	4.8616		3.9028	2.1008	5.6862	1.0902	4.9236	1.0882	5.2463	1.0952
H7	2.0396	3.1291	1.0071	2.4606	2.1008	3.9028		2.2812	2.4106	4.4304	2.9544	4.3265	2.5728	4.4389
H8	2.0396	3.1291	2.4606	1.0071	3.9028	2.1008	2.2812		4.4304	2.4106	4.3265	2.9544	4.4389	2.5728
H9	3.3093	3.7653	2.0791	4.3885	1.0902	5.6862	2.4106	4.4304		6.4657	1.7745	5.8751	1.7816	6.0048
H10	3.3093	3.7653	4.3885	2.0791	5.6862	1.0902	4.4304	2.4106	6.4657		5.8751	1.7745	6.0048	1.7816
H11	2.5829	2.4648	2.0653	3.9258	1.0882	4.9236	2.9544	4.3265	1.7745	5.8751		4.8744	1.7661	5.1461
H12	2.5829	2.4648	3.9258	2.0653	4.9236	1.0882	4.3265	2.9544	5.8751	1.7745	4.8744		5.1461	1.7661
H13	2.9021	3.0820	2.1251	4.0773	1.0952	5.2463	2.5728	4.4389	1.7816	6.0048	1.7661	5.1461		5.7940
H14	2.9021	3.0820	4.0773	2.1251	5.2463	1.0952	4.4389	2.5728	6.0048	1.7816	5.1461	1.7661	5.7940

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	119.033	C1	N3	H7	116.870
C1	N4	C6	119.033	C1	N4	H8	116.870
O2	C1	N3	122.775	O2	C1	N4	122.775
N3	C1	N4	114.450	N3	C5	H9	109.340
N3	C5	H11	108.363	N3	C5	H13	112.785
N4	C6	H10	109.340	N4	C6	H12	108.363
N4	C6	H14	112.785	C5	N3	H7	116.707
C6	N4	H8	116.707	H9	C5	H11	109.090
H9	C5	H13	109.220	H10	C6	H12	109.090
H10	C6	H14	109.220	H11	C5	H13	107.973
H12	C6	H14	107.973

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

using model chemistry: B1B95/6-31+G**

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	0.455
2	O	-0.578
3	N	-0.426
4	N	-0.426
5	C	-0.305
6	C	-0.305
7	H	0.292
8	H	0.292
9	H	0.148
10	H	0.148
11	H	0.194
12	H	0.194
13	H	0.158
14	H	0.158

	x	y	z
x	6.249	-0.412	0.000
y	-0.412	10.247	0.000
z	0.000	0.000	8.066

<r²>	191.490
(<r²>)^1/2	13.838

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

using model chemistry: B1B95/6-31+G**

States and conformations

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