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	hartrees
Energy at 0K	-303.571781
Energy at 298.15K	-303.581763
HF Energy	-303.571781
Nuclear repulsion energy	248.799621

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3666	3499	19.23
2	A	3194	3048	2.55
3	A	3124	2981	5.83
4	A	3045	2906	0.50
5	A	1829	1746	237.80
6	A	1545	1475	25.82
7	A	1508	1439	0.02
8	A	1497	1429	2.37
9	A	1444	1378	15.09
10	A	1223	1167	1.27
11	A	1191	1137	3.26
12	A	1152	1099	5.38
13	A	941	898	3.61
14	A	528	504	26.83
15	A	403	384	54.54
16	A	237	226	2.14
17	A	179	171	0.01
18	A	79	75	0.69
19	B	3662	3495	9.84
20	B	3194	3048	0.91
21	B	3124	2981	65.75
22	B	3044	2905	141.64
23	B	1602	1529	391.05
24	B	1517	1447	22.63
25	B	1503	1434	91.55
26	B	1450	1384	4.49
27	B	1271	1213	215.77
28	B	1163	1110	6.55
29	B	1146	1094	29.88
30	B	1083	1034	0.68
31	B	767	732	14.12
32	B	728	695	23.37
33	B	502	479	147.37
34	B	346	330	52.99
35	B	124	118	10.96
36	B	83	80	0.90

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.101
O2	0.000	0.000	1.323
N3	0.000	1.154	-0.652
N4	0.000	-1.154	-0.652
C5	-0.203	2.425	0.002
C6	0.203	-2.425	0.002
H7	-0.329	1.077	-1.602
H8	0.329	-1.077	-1.602
H9	0.336	3.214	-0.530
H10	-0.336	-3.214	-0.530
H11	0.191	2.340	1.015
H12	-0.191	-2.340	1.015
H13	-1.263	2.705	0.074
H14	1.263	-2.705	0.074

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2222	1.3783	1.3783	2.4354	2.4354	2.0415	2.0415	3.2921	3.2921	2.5197	2.5197	2.9857	2.9857
O2	1.2222		2.2879	2.2879	2.7687	2.7687	3.1343	3.1343	3.7247	3.7247	2.3681	2.3681	3.2363	3.2363
N3	1.3783	2.2879		2.3087	1.4438	3.6443	1.0081	2.4472	2.0902	4.3826	2.0551	3.8767	2.1278	4.1254
N4	1.3783	2.2879	2.3087		3.6443	1.4438	2.4472	1.0081	4.3826	2.0902	3.8767	2.0551	4.1254	2.1278
C5	2.4354	2.7687	1.4438	3.6443		4.8668	2.0993	3.8885	1.0936	5.6652	1.0902	4.8715	1.0981	5.3361
C6	2.4354	2.7687	3.6443	1.4438	4.8668		3.8885	2.0993	5.6652	1.0936	4.8715	1.0902	5.3361	1.0981
H7	2.0415	3.1343	1.0081	2.4472	2.0993	3.8885		2.2522	2.4815	4.4226	2.9524	4.3064	2.5162	4.4327
H8	2.0415	3.1343	2.4472	1.0081	3.8885	2.0993	2.2522		4.4226	2.4815	4.3064	2.9524	4.4327	2.5162
H9	3.2921	3.7247	2.0902	4.3826	1.0936	5.6652	2.4815	4.4226		6.4624	1.7806	5.7888	1.7824	6.0216
H10	3.2921	3.7247	4.3826	2.0902	5.6652	1.0936	4.4226	2.4815	6.4624		5.7888	1.7806	6.0216	1.7824
H11	2.5197	2.3681	2.0551	3.8767	1.0902	4.8715	2.9524	4.3064	1.7806	5.7888		4.6960	1.7701	5.2433
H12	2.5197	2.3681	3.8767	2.0551	4.8715	1.0902	4.3064	2.9524	5.7888	1.7806	4.6960		5.2433	1.7701
H13	2.9857	3.2363	2.1278	4.1254	1.0981	5.3361	2.5162	4.4327	1.7824	6.0216	1.7701	5.2433		5.9711
H14	2.9857	3.2363	4.1254	2.1278	5.3361	1.0981	4.4327	2.5162	6.0216	1.7824	5.2433	1.7701	5.9711

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	119.287	C1	N3	H7	116.772
C1	N4	C6	119.287	C1	N4	H8	116.772
O2	C1	N3	123.125	O2	C1	N4	123.125
N3	C1	N4	113.750	N3	C5	H9	110.161
N3	C5	H11	107.571	N3	C5	H13	112.967
N4	C6	H10	110.161	N4	C6	H12	107.571
N4	C6	H14	112.967	C5	N3	H7	116.666
C6	N4	H8	116.666	H9	C5	H11	109.244
H9	C5	H13	108.837	H10	C6	H12	109.244
H10	C6	H14	108.837	H11	C5	H13	107.979
H12	C6	H14	107.979

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

using model chemistry: HSEh1PBE/6-31G**

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	0.775
2	O	-0.542
3	N	-0.594
4	N	-0.594
5	C	-0.241
6	C	-0.241
7	H	0.271
8	H	0.271
9	H	0.132
10	H	0.132
11	H	0.182
12	H	0.182
13	H	0.133
14	H	0.133

	x	y	z
x	5.032	-0.407	0.000
y	-0.407	9.591	0.000
z	0.000	0.000	7.025

<r²>	191.339
(<r²>)^1/2	13.833

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

using model chemistry: HSEh1PBE/6-31G**

States and conformations

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