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	hartrees
Energy at 0K	-303.584686
Energy at 298.15K	-303.594569
HF Energy	-303.584686
Nuclear repulsion energy	246.829731

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3514	3478	2.85
2	A	3089	3056	6.32
3	A	3019	2988	6.61
4	A	2941	2911	1.33
5	A	1736	1718	212.12
6	A	1503	1487	27.22
7	A	1466	1450	0.16
8	A	1448	1433	2.02
9	A	1400	1385	20.58
10	A	1172	1159	0.15
11	A	1149	1137	3.72
12	A	1113	1102	7.15
13	A	902	893	1.88
14	A	520	514	46.61
15	A	412	408	50.04
16	A	227	225	2.16
17	A	174	172	0.06
18	A	84	83	0.74
19	B	3509	3473	5.67
20	B	3088	3056	1.37
21	B	3019	2988	79.02
22	B	2939	2909	171.63
23	B	1534	1518	255.06
24	B	1474	1458	16.86
25	B	1455	1440	111.90
26	B	1406	1391	5.36
27	B	1217	1205	252.92
28	B	1124	1113	11.33
29	B	1110	1099	27.18
30	B	1035	1024	0.77
31	B	733	725	7.57
32	B	709	702	27.66
33	B	496	490	129.77
34	B	330	326	50.02
35	B	122	121	9.30
36	B	88	87	0.56

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.108
O2	0.000	0.000	1.337
N3	0.000	1.164	-0.658
N4	0.000	-1.164	-0.658
C5	-0.227	2.441	-0.001
C6	0.227	-2.441	-0.001
H7	-0.364	1.080	-1.604
H8	0.364	-1.080	-1.604
H9	0.290	3.244	-0.548
H10	-0.290	-3.244	-0.548
H11	0.185	2.373	1.012
H12	-0.185	-2.373	1.012
H13	-1.299	2.697	0.085
H14	1.299	-2.697	0.085

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2293	1.3930	1.3930	2.4541	2.4541	2.0569	2.0569	3.3218	3.3218	2.5467	2.5467	2.9940	2.9940
O2	1.2293		2.3096	2.3096	2.7932	2.7932	3.1545	3.1545	3.7628	3.7628	2.4027	2.4027	3.2451	3.2451
N3	1.3930	2.3096		2.3272	1.4543	3.6711	1.0173	2.4623	2.1029	4.4180	2.0708	3.9160	2.1431	4.1409
N4	1.3930	2.3096	2.3272		3.6711	1.4543	2.4623	1.0173	4.4180	2.1029	3.9160	2.0708	4.1409	2.1431
C5	2.4541	2.7932	1.4543	3.6711		4.9034	2.1072	3.9140	1.1002	5.7112	1.0963	4.9203	1.1054	5.3611
C6	2.4541	2.7932	3.6711	1.4543	4.9034		3.9140	2.1072	5.7112	1.1002	4.9203	1.0963	5.3611	1.1054
H7	2.0569	3.1545	1.0173	2.4623	2.1072	3.9140		2.2799	2.4946	4.4515	2.9699	4.3367	2.5187	4.4599
H8	2.0569	3.1545	2.4623	1.0173	3.9140	2.1072	2.2799		4.4515	2.4946	4.3367	2.9699	4.4599	2.5187
H9	3.3218	3.7628	2.1029	4.4180	1.1002	5.7112	2.4946	4.4515		6.5129	1.7897	5.8490	1.7958	6.0592
H10	3.3218	3.7628	4.4180	2.1029	5.7112	1.1002	4.4515	2.4946	6.5129		5.8490	1.7897	6.0592	1.7958
H11	2.5467	2.4027	2.0708	3.9160	1.0963	4.9203	2.9699	4.3367	1.7897	5.8490		4.7613	1.7796	5.2739
H12	2.5467	2.4027	3.9160	2.0708	4.9203	1.0963	4.3367	2.9699	5.8490	1.7897	4.7613		5.2739	1.7796
H13	2.9940	3.2451	2.1431	4.1409	1.1054	5.3611	2.5187	4.4599	1.7958	6.0592	1.7796	5.2739		5.9878
H14	2.9940	3.2451	4.1409	2.1431	5.3611	1.1054	4.4599	2.5187	6.0592	1.7958	5.2739	1.7796	5.9878

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	119.046	C1	N3	H7	116.293
C1	N4	C6	119.046	C1	N4	H8	116.293
O2	C1	N3	123.351	O2	C1	N4	123.351
N3	C1	N4	113.298	N3	C5	H9	110.042
N3	C5	H11	107.727	N3	C5	H13	112.987
N4	C6	H10	110.042	N4	C6	H12	107.727
N4	C6	H14	112.987	C5	N3	H7	115.853
C6	N4	H8	115.853	H9	C5	H11	109.127
H9	C5	H13	109.013	H10	C6	H12	109.127
H10	C6	H14	109.013	H11	C5	H13	107.855
H12	C6	H14	107.855

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

using model chemistry: PBEPBEultrafine/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	0.576
2	O	-0.377
3	N	-0.569
4	N	-0.569
5	C	-0.524
6	C	-0.524
7	H	0.315
8	H	0.315
9	H	0.215
10	H	0.215
11	H	0.251
12	H	0.251
13	H	0.213
14	H	0.213

	x	y	z
x	5.625	-0.525	0.000
y	-0.525	10.623	0.000
z	0.000	0.000	7.629

<r²>	194.447
(<r²>)^1/2	13.944

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

using model chemistry: PBEPBEultrafine/6-311G*

States and conformations

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