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	hartrees
Energy at 0K	-302.090064
Energy at 298.15K	-302.100541
HF Energy	-302.090064
Nuclear repulsion energy	249.769846

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3851	3507	39.19
2	A	3298	3003	19.33
3	A	3249	2959	20.75
4	A	3178	2894	5.96
5	A	1903	1733	364.55
6	A	1646	1499	32.64
7	A	1601	1458	0.17
8	A	1588	1446	0.71
9	A	1559	1420	4.33
10	A	1299	1183	0.16
11	A	1262	1149	1.89
12	A	1228	1118	6.47
13	A	993	904	1.57
14	A	562	512	63.60
15	A	443	403	56.53
16	A	237	216	5.57
17	A	209	190	0.18
18	A	131	120	0.48
19	B	3847	3503	9.93
20	B	3298	3003	13.26
21	B	3249	2959	63.98
22	B	3177	2893	121.66
23	B	1706	1553	469.64
24	B	1609	1465	0.16
25	B	1587	1445	36.44
26	B	1564	1424	5.31
27	B	1370	1248	256.40
28	B	1252	1140	17.72
29	B	1233	1123	10.30
30	B	1105	1006	4.39
31	B	862	785	40.62
32	B	785	715	22.60
33	B	520	473	106.92
34	B	341	311	43.73
35	B	150	136	0.61
36	B	128	117	9.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.093
O2	0.000	0.000	1.296
N3	0.000	1.153	-0.651
N4	0.000	-1.153	-0.651
C5	-0.235	2.420	0.018
C6	0.235	-2.420	0.018
H7	-0.383	1.070	-1.567
H8	0.383	-1.070	-1.567
H9	-0.082	3.222	-0.701
H10	0.082	-3.222	-0.701
H11	0.474	2.537	0.830
H12	-0.474	-2.537	0.830
H13	-1.243	2.494	0.429
H14	1.243	-2.494	0.429

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2031	1.3723	1.3723	2.4321	2.4321	2.0114	2.0114	3.3189	3.3189	2.6840	2.6840	2.8070	2.8070
O2	1.2031		2.2629	2.2629	2.7464	2.7464	3.0801	3.0801	3.7911	3.7911	2.6224	2.6224	2.9183	2.9183
N3	1.3723	2.2629		2.3064	1.4514	3.6425	0.9964	2.4346	2.0706	4.3759	2.0816	4.0043	2.1238	4.0019
N4	1.3723	2.2629	2.3064		3.6425	1.4514	2.4346	0.9964	4.3759	2.0706	4.0043	2.0816	4.0019	2.1238
C5	2.4321	2.7464	1.4514	3.6425		4.8620	2.0872	3.8820	1.0879	5.6957	1.0848	5.0281	1.0912	5.1477
C6	2.4321	2.7464	3.6425	1.4514	4.8620		3.8820	2.0872	5.6957	1.0879	5.0281	1.0848	5.1477	1.0912
H7	2.0114	3.0801	0.9964	2.4346	2.0872	3.8820		2.2725	2.3391	4.4025	2.9383	4.3313	2.5988	4.3967
H8	2.0114	3.0801	2.4346	0.9964	3.8820	2.0872	2.2725		4.4025	2.3391	4.3313	2.9383	4.3967	2.5988
H9	3.3189	3.7911	2.0706	4.3759	1.0879	5.6957	2.3391	4.4025		6.4453	1.7672	5.9712	1.7760	5.9752
H10	3.3189	3.7911	4.3759	2.0706	5.6957	1.0879	4.4025	2.3391	6.4453		5.9712	1.7672	5.9752	1.7760
H11	2.6840	2.6224	2.0816	4.0043	1.0848	5.0281	2.9383	4.3313	1.7672	5.9712		5.1614	1.7643	5.1049
H12	2.6840	2.6224	4.0043	2.0816	5.0281	1.0848	4.3313	2.9383	5.9712	1.7672	5.1614		5.1049	1.7643
H13	2.8070	2.9183	2.1238	4.0019	1.0912	5.1477	2.5988	4.3967	1.7760	5.9752	1.7643	5.1049		5.5734
H14	2.8070	2.9183	4.0019	2.1238	5.1477	1.0912	4.3967	2.5988	5.9752	1.7760	5.1049	1.7643	5.5734

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	118.904	C1	N3	H7	115.330
C1	N4	C6	118.904	C1	N4	H8	115.330
O2	C1	N3	122.823	O2	C1	N4	122.823
N3	C1	N4	114.355	N3	C5	H9	108.410
N3	C5	H11	109.467	N3	C5	H13	112.520
N4	C6	H10	108.410	N4	C6	H12	109.467
N4	C6	H14	112.520	C5	N3	H7	115.759
C6	N4	H8	115.759	H9	C5	H11	108.857
H9	C5	H13	109.183	H10	C6	H12	108.857
H10	C6	H14	109.183	H11	C5	H13	108.345
H12	C6	H14	108.345

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

using model chemistry: HF/aug-cc-pVDZ

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	0.992
2	O	-0.692
3	N	-0.425
4	N	-0.425
5	C	0.794
6	C	0.794
7	H	-0.141
8	H	-0.141
9	H	-0.203
10	H	-0.203
11	H	-0.107
12	H	-0.107
13	H	-0.067
14	H	-0.067

	x	y	z
x	6.385	-0.344	0.000
y	-0.344	9.787	0.000
z	0.000	0.000	7.933

<r²>	190.994
(<r²>)^1/2	13.820

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

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