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	hartrees
Energy at 0K	-303.580308
Energy at 298.15K	-303.590241
HF Energy	-303.580308
Nuclear repulsion energy	248.486953

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3650	3510	24.62
2	A	3181	3059	6.39
3	A	3128	3008	7.54
4	A	3040	2924	3.71
5	A	1782	1714	277.88
6	A	1520	1462	22.80
7	A	1471	1415	0.00
8	A	1464	1407	0.40
9	A	1420	1365	9.35
10	A	1218	1171	1.78
11	A	1181	1136	2.91
12	A	1133	1089	5.61
13	A	931	895	3.19
14	A	525	505	30.80
15	A	389	374	52.36
16	A	224	216	4.23
17	A	180	173	0.01
18	A	80	77	0.28
19	B	3646	3506	8.36
20	B	3181	3059	2.70
21	B	3129	3009	46.20
22	B	3039	2922	126.23
23	B	1584	1524	436.70
24	B	1483	1426	2.77
25	B	1462	1406	52.49
26	B	1425	1371	6.00
27	B	1270	1221	180.48
28	B	1146	1102	10.39
29	B	1133	1089	14.79
30	B	1075	1034	1.28
31	B	772	742	9.91
32	B	724	696	20.92
33	B	478	460	114.80
34	B	323	311	43.41
35	B	121	116	11.24
36	B	87	84	0.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.093
O2	0.000	0.000	1.316
N3	0.000	1.158	-0.654
N4	0.000	-1.158	-0.654
C5	-0.216	2.424	0.011
C6	0.216	-2.424	0.011
H7	-0.342	1.083	-1.601
H8	0.342	-1.083	-1.601
H9	0.125	3.237	-0.641
H10	-0.125	-3.237	-0.641
H11	0.373	2.437	0.934
H12	-0.373	-2.437	0.934
H13	-1.271	2.593	0.279
H14	1.271	-2.593	0.279

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2238	1.3782	1.3782	2.4351	2.4351	2.0392	2.0392	3.3214	3.3214	2.6052	2.6052	2.8938	2.8938
O2	1.2238		2.2860	2.2860	2.7616	2.7616	3.1308	3.1308	3.7849	3.7849	2.4951	2.4951	3.0687	3.0687
N3	1.3782	2.2860		2.3163	1.4465	3.6500	1.0096	2.4564	2.0826	4.3969	2.0733	3.9483	2.1319	4.0692
N4	1.3782	2.2860	2.3163		3.6500	1.4465	2.4564	1.0096	4.3969	2.0826	3.9483	2.0733	4.0692	2.1319
C5	2.4351	2.7616	1.4465	3.6500		4.8674	2.1015	3.8997	1.0965	5.6993	1.0945	4.9507	1.1016	5.2397
C6	2.4351	2.7616	3.6500	1.4465	4.8674		3.8997	2.1015	5.6993	1.0965	4.9507	1.0945	5.2397	1.1016
H7	2.0392	3.1308	1.0096	2.4564	2.1015	3.8997		2.2705	2.4045	4.4302	2.9621	4.3379	2.5844	4.4324
H8	2.0392	3.1308	2.4564	1.0096	3.8997	2.1015	2.2705		4.4302	2.4045	4.3379	2.9621	4.4324	2.5844
H9	3.3214	3.7849	2.0826	4.3969	1.0965	5.6993	2.4045	4.4302		6.4787	1.7838	5.9098	1.7912	6.0125
H10	3.3214	3.7849	4.3969	2.0826	5.6993	1.0965	4.4302	2.4045	6.4787		5.9098	1.7838	6.0125	1.7912
H11	2.6052	2.4951	2.0733	3.9483	1.0945	4.9507	2.9621	4.3379	1.7838	5.9098		4.9313	1.7763	5.1519
H12	2.6052	2.4951	3.9483	2.0733	4.9507	1.0945	4.3379	2.9621	5.9098	1.7838	4.9313		5.1519	1.7763
H13	2.8938	3.0687	2.1319	4.0692	1.1016	5.2397	2.5844	4.4324	1.7912	6.0125	1.7763	5.1519		5.7757
H14	2.8938	3.0687	4.0692	2.1319	5.2397	1.1016	4.4324	2.5844	6.0125	1.7912	5.1519	1.7763	5.7757

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	119.074	C1	N3	H7	116.452
C1	N4	C6	119.074	C1	N4	H8	116.452
O2	C1	N3	122.826	O2	C1	N4	122.826
N3	C1	N4	114.347	N3	C5	H9	109.188
N3	C5	H11	108.568	N3	C5	H13	112.879
N4	C6	H10	109.188	N4	C6	H12	108.568
N4	C6	H14	112.879	C5	N3	H7	116.537
C6	N4	H8	116.537	H9	C5	H11	109.012
H9	C5	H13	109.152	H10	C6	H12	109.012
H10	C6	H14	109.152	H11	C5	H13	107.971
H12	C6	H14	107.971

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

using model chemistry: PBE1PBE/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	0.827
2	O	-0.585
3	N	-0.232
4	N	-0.232
5	C	0.758
6	C	0.758
7	H	-0.159
8	H	-0.159
9	H	-0.238
10	H	-0.238
11	H	-0.135
12	H	-0.135
13	H	-0.114
14	H	-0.114

	x	y	z
x	6.897	-0.454	0.000
y	-0.454	11.380	0.000
z	0.000	0.000	8.714

<r²>	192.169
(<r²>)^1/2	13.862

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

using model chemistry: PBE1PBE/aug-cc-pVDZ

States and conformations

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