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	hartrees
Energy at 0K	-303.624671
Energy at 298.15K	-303.634419
HF Energy	-303.624671
Nuclear repulsion energy	246.799649

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3523	3483	11.32
2	A	3082	3047	4.30
3	A	3024	2989	5.80
4	A	2944	2910	1.78
5	A	1712	1693	236.49
6	A	1485	1468	25.47
7	A	1448	1431	0.09
8	A	1432	1415	3.49
9	A	1391	1375	17.75
10	A	1164	1151	0.55
11	A	1144	1131	3.26
12	A	1107	1095	6.00
13	A	896	885	3.30
14	A	505	500	26.20
15	A	385	381	49.86
16	A	222	219	3.20
17	A	164	162	0.08
18	A	69	68	0.32
19	B	3518	3478	6.79
20	B	3082	3047	1.05
21	B	3024	2989	56.35
22	B	2942	2909	145.92
23	B	1517	1500	283.50
24	B	1458	1442	13.30
25	B	1438	1422	97.44
26	B	1396	1380	6.30
27	B	1216	1202	235.28
28	B	1116	1103	20.05
29	B	1102	1090	16.21
30	B	1026	1014	0.99
31	B	730	722	2.87
32	B	699	691	22.99
33	B	477	471	127.40
34	B	322	319	44.74
35	B	118	117	11.41
36	B	75	74	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.106
O2	0.000	0.000	1.337
N3	0.000	1.164	-0.653
N4	0.000	-1.164	-0.653
C5	-0.222	2.445	-0.002
C6	0.222	-2.445	-0.002
H7	-0.321	1.085	-1.614
H8	0.321	-1.085	-1.614
H9	0.248	3.246	-0.590
H10	-0.248	-3.246	-0.590
H11	0.242	2.408	0.990
H12	-0.242	-2.408	0.990
H13	-1.293	2.679	0.133
H14	1.293	-2.679	0.133

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2312	1.3894	1.3894	2.4576	2.4576	2.0586	2.0586	3.3286	3.3286	2.5769	2.5769	2.9750	2.9750
O2	1.2312		2.3054	2.3054	2.7968	2.7968	3.1604	3.1604	3.7827	3.7827	2.4454	2.4454	3.2093	3.2093
N3	1.3894	2.3054		2.3279	1.4540	3.6740	1.0161	2.4668	2.0974	4.4170	2.0751	3.9394	2.1413	4.1302
N4	1.3894	2.3054	2.3279		3.6740	1.4540	2.4668	1.0161	4.4170	2.0974	3.9394	2.0751	4.1302	2.1413
C5	2.4576	2.7968	1.4540	3.6740		4.9105	2.1108	3.9186	1.0988	5.7211	1.0962	4.9540	1.1042	5.3454
C6	2.4576	2.7968	3.6740	1.4540	4.9105		3.9186	2.1108	5.7211	1.0988	4.9540	1.0962	5.3454	1.1042
H7	2.0586	3.1604	1.0161	2.4668	2.1108	3.9186		2.2636	2.4577	4.4508	2.9744	4.3578	2.5564	4.4528
H8	2.0586	3.1604	2.4668	1.0161	3.9186	2.1108	2.2636		4.4508	2.4577	4.3578	2.9744	4.4528	2.5564
H9	3.3286	3.7827	2.0974	4.4170	1.0988	5.7211	2.4577	4.4508		6.5103	1.7878	5.8910	1.7942	6.0594
H10	3.3286	3.7827	4.4170	2.0974	5.7211	1.0988	4.4508	2.4577	6.5103		5.8910	1.7878	6.0594	1.7942
H11	2.5769	2.4454	2.0751	3.9394	1.0962	4.9540	2.9744	4.3578	1.7878	5.8910		4.8412	1.7788	5.2652
H12	2.5769	2.4454	3.9394	2.0751	4.9540	1.0962	4.3578	2.9744	5.8910	1.7878	4.8412		5.2652	1.7788
H13	2.9750	3.2093	2.1413	4.1302	1.1042	5.3454	2.5564	4.4528	1.7942	6.0594	1.7788	5.2652		5.9497
H14	2.9750	3.2093	4.1302	2.1413	5.3454	1.1042	4.4528	2.5564	6.0594	1.7942	5.2652	1.7788	5.9497

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	119.591	C1	N3	H7	116.837
C1	N4	C6	119.591	C1	N4	H8	116.837
O2	C1	N3	123.101	O2	C1	N4	123.101
N3	C1	N4	113.797	N3	C5	H9	109.708
N3	C5	H11	108.101	N3	C5	H13	112.943
N4	C6	H10	109.708	N4	C6	H12	108.101
N4	C6	H14	112.943	C5	N3	H7	116.292
C6	N4	H8	116.292	H9	C5	H11	109.071
H9	C5	H13	109.056	H10	C6	H12	109.071
H10	C6	H14	109.056	H11	C5	H13	107.881
H12	C6	H14	107.881

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

using model chemistry: PBEPBEultrafine/TZVP

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	0.219
2	O	-0.362
3	N	-0.265
4	N	-0.265
5	C	-0.296
6	C	-0.296
7	H	0.214
8	H	0.214
9	H	0.128
10	H	0.128
11	H	0.163
12	H	0.163
13	H	0.128
14	H	0.128

	x	y	z
x	6.446	-0.575	0.000
y	-0.575	11.219	0.000
z	0.000	0.000	8.300

<r²>	194.941
(<r²>)^1/2	13.962

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

using model chemistry: PBEPBEultrafine/TZVP

States and conformations

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