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	hartrees
Energy at 0K	-303.643023
Energy at 298.15K	-303.653028
HF Energy	-303.643023
Nuclear repulsion energy	248.963163

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3652	3507	20.90
2	A	3170	3045	3.70
3	A	3104	2981	6.27
4	A	3028	2908	0.66
5	A	1809	1738	266.09
6	A	1538	1477	30.15
7	A	1496	1437	0.01
8	A	1487	1428	1.24
9	A	1436	1379	17.75
10	A	1214	1166	0.93
11	A	1187	1140	4.16
12	A	1146	1101	5.97
13	A	937	900	3.92
14	A	526	505	29.81
15	A	404	388	56.47
16	A	235	226	2.37
17	A	179	172	0.00
18	A	79	75	0.75
19	B	3647	3503	9.67
20	B	3170	3044	1.08
21	B	3104	2981	69.14
22	B	3027	2907	145.70
23	B	1591	1528	391.26
24	B	1506	1446	17.11
25	B	1489	1430	76.54
26	B	1442	1385	5.48
27	B	1264	1214	233.66
28	B	1157	1111	5.76
29	B	1144	1098	25.32
30	B	1073	1030	0.85
31	B	775	744	13.46
32	B	729	700	19.09
33	B	501	481	133.81
34	B	343	329	51.59
35	B	124	119	10.40
36	B	86	82	1.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.104
O2	0.000	0.000	1.320
N3	0.000	1.153	-0.650
N4	0.000	-1.153	-0.650
C5	-0.203	2.427	0.001
C6	0.203	-2.427	0.001
H7	-0.332	1.072	-1.597
H8	0.332	-1.072	-1.597
H9	0.329	3.214	-0.539
H10	-0.329	-3.214	-0.539
H11	0.199	2.351	1.011
H12	-0.199	-2.351	1.011
H13	-1.263	2.701	0.078
H14	1.263	-2.701	0.078

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2163	1.3776	1.3776	2.4376	2.4376	2.0381	2.0381	3.2936	3.2936	2.5280	2.5280	2.9817	2.9817
O2	1.2163		2.2827	2.2827	2.7696	2.7696	3.1259	3.1259	3.7269	3.7269	2.3800	2.3800	3.2297	3.2297
N3	1.3776	2.2827		2.3062	1.4450	3.6444	1.0071	2.4413	2.0896	4.3804	2.0575	3.8831	2.1263	4.1206
N4	1.3776	2.2827	2.3062		3.6444	1.4450	2.4413	1.0071	4.3804	2.0896	3.8831	2.0575	4.1206	2.1263
C5	2.4376	2.7696	1.4450	3.6444		4.8708	2.0993	3.8841	1.0925	5.6676	1.0892	4.8837	1.0971	5.3339
C6	2.4376	2.7696	3.6444	1.4450	4.8708		3.8841	2.0993	5.6676	1.0925	4.8837	1.0892	5.3339	1.0971
H7	2.0381	3.1259	1.0071	2.4413	2.0993	3.8841		2.2450	2.4786	4.4147	2.9529	4.3059	2.5155	4.4260
H8	2.0381	3.1259	2.4413	1.0071	3.8841	2.0993	2.2450		4.4147	2.4786	4.3059	2.9529	4.4260	2.5155
H9	3.2936	3.7269	2.0896	4.3804	1.0925	5.6676	2.4786	4.4147		6.4607	1.7777	5.8006	1.7824	6.0195
H10	3.2936	3.7269	4.3804	2.0896	5.6676	1.0925	4.4147	2.4786	6.4607		5.8006	1.7777	6.0195	1.7824
H11	2.5280	2.3800	2.0575	3.8831	1.0892	4.8837	2.9529	4.3059	1.7777	5.8006		4.7195	1.7683	5.2467
H12	2.5280	2.3800	3.8831	2.0575	4.8837	1.0892	4.3059	2.9529	5.8006	1.7777	4.7195		5.2467	1.7683
H13	2.9817	3.2297	2.1263	4.1206	1.0971	5.3339	2.5155	4.4260	1.7824	6.0195	1.7683	5.2467		5.9631
H14	2.9817	3.2297	4.1206	2.1263	5.3339	1.0971	4.4260	2.5155	6.0195	1.7824	5.2467	1.7683	5.9631

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	119.423	C1	N3	H7	116.585
C1	N4	C6	119.423	C1	N4	H8	116.585
O2	C1	N3	123.174	O2	C1	N4	123.174
N3	C1	N4	113.652	N3	C5	H9	110.095
N3	C5	H11	107.738	N3	C5	H13	112.823
N4	C6	H10	110.095	N4	C6	H12	107.738
N4	C6	H14	112.823	C5	N3	H7	116.633
C6	N4	H8	116.633	H9	C5	H11	109.148
H9	C5	H13	108.991	H10	C6	H12	109.148
H10	C6	H14	108.991	H11	C5	H13	107.962
H12	C6	H14	107.962

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

using model chemistry: HSEh1PBE/6-311G**

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	0.555
2	O	-0.424
3	N	-0.464
4	N	-0.464
5	C	-0.218
6	C	-0.218
7	H	0.214
8	H	0.214
9	H	0.122
10	H	0.122
11	H	0.157
12	H	0.157
13	H	0.123
14	H	0.123

	x	y	z
x	5.516	-0.422	0.000
y	-0.422	9.945	0.000
z	0.000	0.000	7.348

<r²>	191.565
(<r²>)^1/2	13.841

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

using model chemistry: HSEh1PBE/6-311G**

States and conformations

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