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	hartrees
Energy at 0K	-303.585760
Energy at 298.15K	-303.595839
HF Energy	-303.277752
Nuclear repulsion energy	247.589909

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3605	3453	14.97
2	A	3190	3055	7.37
3	A	3130	2997	8.50
4	A	3041	2912	3.49
5	A	1795	1719	221.32
6	A	1523	1459	17.64
7	A	1487	1424	0.06
8	A	1472	1409	1.99
9	A	1436	1375	5.84
10	A	1206	1155	0.29
11	A	1181	1131	1.61
12	A	1139	1091	7.93
13	A	927	888	0.69
14	A	563	539	92.44
15	A	448	429	33.22
16	A	228	219	2.41
17	A	194	186	0.20
18	A	85	81	0.46
19	B	3603	3450	9.11
20	B	3190	3055	3.68
21	B	3130	2998	58.29
22	B	3040	2911	130.16
23	B	1573	1506	324.65
24	B	1499	1436	3.16
25	B	1478	1415	80.14
26	B	1441	1380	6.54
27	B	1268	1215	236.29
28	B	1154	1105	15.74
29	B	1141	1093	17.98
30	B	1061	1016	1.24
31	B	765	733	27.16
32	B	738	707	19.96
33	B	511	490	91.18
34	B	329	315	42.95
35	B	124	119	6.72
36	B	88	84	0.42

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.099
O2	0.000	0.000	1.324
N3	0.000	1.161	-0.666
N4	0.000	-1.161	-0.666
C5	-0.268	2.421	0.011
C6	0.268	-2.421	0.011
H7	-0.431	1.062	-1.580
H8	0.431	-1.062	-1.580
H9	0.048	3.253	-0.633
H10	-0.048	-3.253	-0.633
H11	0.313	2.445	0.940
H12	-0.313	-2.445	0.940
H13	-1.333	2.555	0.275
H14	1.333	-2.555	0.275

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2244	1.3906	1.3906	2.4377	2.4377	2.0325	2.0325	3.3351	3.3351	2.6044	2.6044	2.8872	2.8872
O2	1.2244		2.3036	2.3036	2.7672	2.7672	3.1211	3.1211	3.7968	3.7968	2.4944	2.4944	3.0666	3.0666
N3	1.3906	2.3036		2.3222	1.4554	3.6556	1.0150	2.4415	2.0930	4.4148	2.0800	3.9600	2.1460	4.0587
N4	1.3906	2.3036	2.3222		3.6556	1.4554	2.4415	1.0150	4.4148	2.0930	3.9600	2.0800	4.0587	2.1460
C5	2.4377	2.7672	1.4554	3.6556		4.8721	2.0988	3.8922	1.0990	5.7152	1.0963	4.9543	1.1047	5.2343
C6	2.4377	2.7672	3.6556	1.4554	4.8721		3.8922	2.0988	5.7152	1.0990	4.9543	1.0963	5.2343	1.1047
H7	2.0325	3.1211	1.0150	2.4415	2.0988	3.8922		2.2915	2.4347	4.4340	2.9693	4.3198	2.5464	4.4308
H8	2.0325	3.1211	2.4415	1.0150	3.8922	2.0988	2.2915		4.4340	2.4347	4.3198	2.9693	4.4308	2.5464
H9	3.3351	3.7968	2.0930	4.4148	1.0990	5.7152	2.4347	4.4340		6.5072	1.7889	5.9225	1.7943	6.0178
H10	3.3351	3.7968	4.4148	2.0930	5.7152	1.0990	4.4340	2.4347	6.5072		5.9225	1.7889	6.0178	1.7943
H11	2.6044	2.4944	2.0800	3.9600	1.0963	4.9543	2.9693	4.3198	1.7889	5.9225		4.9296	1.7779	5.1463
H12	2.6044	2.4944	3.9600	2.0800	4.9543	1.0963	4.3198	2.9693	5.9225	1.7889	4.9296		5.1463	1.7779
H13	2.8872	3.0666	2.1460	4.0587	1.1047	5.2343	2.5464	4.4308	1.7943	6.0178	1.7779	5.1463		5.7637
H14	2.8872	3.0666	4.0587	2.1460	5.2343	1.1047	4.4308	2.5464	6.0178	1.7943	5.1463	1.7779	5.7637

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	117.838	C1	N3	H7	114.424
C1	N4	C6	117.838	C1	N4	H8	114.424
O2	C1	N3	123.386	O2	C1	N4	123.386
N3	C1	N4	113.228	N3	C5	H9	109.245
N3	C5	H11	108.383	N3	C5	H13	113.197
N4	C6	H10	109.245	N4	C6	H12	108.383
N4	C6	H14	113.197	C5	N3	H7	115.168
C6	N4	H8	115.168	H9	C5	H11	109.156
H9	C5	H13	109.023	H10	C6	H12	109.156
H10	C6	H14	109.023	H11	C5	H13	107.761
H12	C6	H14	107.761

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

using model chemistry: B2PLYP/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	0.279
2	O	-0.307
3	N	-0.242
4	N	-0.242
5	C	0.051
6	C	0.051
7	H	0.091
8	H	0.091
9	H	0.025
10	H	0.025
11	H	0.059
12	H	0.059
13	H	0.030
14	H	0.030

	x	y	z
x	5.268	-0.504	0.000
y	-0.504	9.612	0.000
z	0.000	0.000	7.254

<r²>	192.610
(<r²>)^1/2	13.878

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

using model chemistry: B2PLYP/cc-pVDZ

States and conformations

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