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	hartrees
Energy at 0K	-303.652251
Energy at 298.15K	-303.662121
HF Energy	-303.652251
Nuclear repulsion energy	249.226588

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3656	3515	26.76
2	A	3161	3039	5.51
3	A	3110	2990	7.05
4	A	3030	2914	3.40
5	A	1784	1715	284.75
6	A	1531	1472	24.76
7	A	1490	1433	0.13
8	A	1479	1422	1.70
9	A	1437	1382	10.57
10	A	1214	1167	1.21
11	A	1187	1141	3.06
12	A	1144	1100	5.26
13	A	931	895	4.00
14	A	518	499	24.07
15	A	378	364	49.71
16	A	225	216	4.26
17	A	176	169	0.00
18	A	69	66	0.14
19	B	3651	3511	8.28
20	B	3161	3039	2.05
21	B	3110	2990	45.48
22	B	3029	2913	123.42
23	B	1581	1520	415.68
24	B	1504	1446	4.42
25	B	1481	1424	64.84
26	B	1441	1386	6.53
27	B	1272	1223	202.56
28	B	1153	1109	18.71
29	B	1141	1097	8.13
30	B	1069	1027	0.96
31	B	780	750	10.43
32	B	724	696	18.40
33	B	477	458	118.41
34	B	325	312	43.13
35	B	120	115	12.08
36	B	72	69	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.096
O2	0.000	0.000	1.314
N3	0.000	1.154	-0.649
N4	0.000	-1.154	-0.649
C5	-0.198	2.423	0.008
C6	0.198	-2.423	0.008
H7	-0.317	1.082	-1.600
H8	0.317	-1.082	-1.600
H9	0.168	3.224	-0.635
H10	-0.168	-3.224	-0.635
H11	0.371	2.428	0.935
H12	-0.371	-2.428	0.935
H13	-1.247	2.615	0.255
H14	1.247	-2.615	0.255

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2173	1.3737	1.3737	2.4331	2.4331	2.0369	2.0369	3.3102	3.3102	2.5954	2.5954	2.9020	2.9020
O2	1.2173		2.2767	2.2767	2.7599	2.7599	3.1243	3.1243	3.7710	3.7710	2.4851	2.4851	3.0848	3.0848
N3	1.3737	2.2767		2.3077	1.4430	3.6424	1.0051	2.4501	2.0769	4.3810	2.0665	3.9340	2.1238	4.0721
N4	1.3737	2.2767	2.3077		3.6424	1.4430	2.4501	1.0051	4.3810	2.0769	3.9340	2.0665	4.0721	2.1238
C5	2.4331	2.7599	1.4430	3.6424		4.8629	2.0975	3.8906	1.0901	5.6839	1.0879	4.9422	1.0951	5.2479
C6	2.4331	2.7599	3.6424	1.4430	4.8629		3.8906	2.0975	5.6839	1.0901	4.9422	1.0879	5.2479	1.0951
H7	2.0369	3.1243	1.0051	2.4501	2.0975	3.8906		2.2545	2.3988	4.4150	2.9517	4.3301	2.5810	4.4227
H8	2.0369	3.1243	2.4501	1.0051	3.8906	2.0975	2.2545		4.4150	2.3988	4.3301	2.9517	4.4227	2.5810
H9	3.3102	3.7710	2.0769	4.3810	1.0901	5.6839	2.3988	4.4150		6.4566	1.7723	5.8907	1.7794	6.0048
H10	3.3102	3.7710	4.3810	2.0769	5.6839	1.0901	4.4150	2.3988	6.4566		5.8907	1.7723	6.0048	1.7794
H11	2.5954	2.4851	2.0665	3.9340	1.0879	4.9422	2.9517	4.3301	1.7723	5.8907		4.9122	1.7648	5.1640
H12	2.5954	2.4851	3.9340	2.0665	4.9422	1.0879	4.3301	2.9517	5.8907	1.7723	4.9122		5.1640	1.7648
H13	2.9020	3.0848	2.1238	4.0721	1.0951	5.2479	2.5810	4.4227	1.7794	6.0048	1.7648	5.1640		5.7954
H14	2.9020	3.0848	4.0721	2.1238	5.2479	1.0951	4.4227	2.5810	6.0048	1.7794	5.1640	1.7648	5.7954

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	119.471	C1	N3	H7	116.955
C1	N4	C6	119.471	C1	N4	H8	116.955
O2	C1	N3	122.864	O2	C1	N4	122.864
N3	C1	N4	114.272	N3	C5	H9	109.360
N3	C5	H11	108.663	N3	C5	H13	112.885
N4	C6	H10	109.360	N4	C6	H12	108.663
N4	C6	H14	112.885	C5	N3	H7	116.775
C6	N4	H8	116.775	H9	C5	H11	108.927
H9	C5	H13	109.040	H10	C6	H12	108.927
H10	C6	H14	109.040	H11	C5	H13	107.888
H12	C6	H14	107.888

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

using model chemistry: PBE1PBE/aug-cc-pVTZ

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	0.352
2	O	-0.662
3	N	-0.013
4	N	-0.013
5	C	-0.719
6	C	-0.719
7	H	0.032
8	H	0.032
9	H	0.278
10	H	0.278
11	H	0.342
12	H	0.342
13	H	0.235
14	H	0.235

	x	y	z
x	6.841	-0.431	0.000
y	-0.431	11.331	0.000
z	0.000	0.000	8.656

<r²>	191.450
(<r²>)^1/2	13.837

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

using model chemistry: PBE1PBE/aug-cc-pVTZ

States and conformations

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