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	hartrees
Energy at 0K	-303.901696
Energy at 298.15K	-303.911626
HF Energy	-303.901696
Nuclear repulsion energy	247.544738

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3596	3448	7.82
2	A	3174	3043	6.55
3	A	3103	2975	7.17
4	A	3025	2900	1.12
5	A	1785	1711	215.35
6	A	1549	1485	16.55
7	A	1522	1459	0.15
8	A	1488	1427	9.64
9	A	1453	1393	13.48
10	A	1193	1143	0.13
11	A	1179	1131	1.70
12	A	1146	1099	7.33
13	A	923	885	1.84
14	A	525	504	43.50
15	A	417	400	46.51
16	A	227	218	2.21
17	A	181	173	0.01
18	A	77	74	0.60
19	B	3593	3444	7.33
20	B	3174	3043	1.70
21	B	3103	2975	80.80
22	B	3023	2898	156.27
23	B	1578	1513	238.79
24	B	1529	1466	24.38
25	B	1512	1450	154.75
26	B	1458	1398	9.09
27	B	1252	1200	262.96
28	B	1160	1112	21.16
29	B	1141	1094	21.34
30	B	1048	1005	1.48
31	B	746	715	7.52
32	B	720	690	33.06
33	B	502	481	134.65
34	B	332	318	49.93
35	B	122	117	10.35
36	B	82	79	0.44

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.099
O2	0.000	0.000	1.329
N3	0.000	1.161	-0.659
N4	0.000	-1.161	-0.659
C5	-0.243	2.433	0.007
C6	0.243	-2.433	0.007
H7	-0.352	1.079	-1.604
H8	0.352	-1.079	-1.604
H9	0.251	3.237	-0.546
H10	-0.251	-3.237	-0.546
H11	0.182	2.363	1.008
H12	-0.182	-2.363	1.008
H13	-1.312	2.666	0.101
H14	1.312	-2.666	0.101

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2294	1.3871	1.3871	2.4471	2.4471	2.0475	2.0475	3.3105	3.3105	2.5385	2.5385	2.9715	2.9715
O2	1.2294		2.3022	2.3022	2.7797	2.7797	3.1453	3.1453	3.7492	3.7492	2.3918	2.3918	3.2151	3.2151
N3	1.3871	2.3022		2.3229	1.4560	3.6640	1.0121	2.4575	2.0941	4.4074	2.0632	3.9033	2.1361	4.1171
N4	1.3871	2.3022	2.3229		3.6640	1.4560	2.4575	1.0121	4.4074	2.0941	3.9033	2.0632	4.1171	2.1361
C5	2.4471	2.7797	1.4560	3.6640		4.8907	2.1074	3.9102	1.0934	5.6975	1.0898	4.9002	1.0982	5.3320
C6	2.4471	2.7797	3.6640	1.4560	4.8907		3.9102	2.1074	5.6975	1.0934	4.9002	1.0898	5.3320	1.0982
H7	2.0475	3.1453	1.0121	2.4575	2.1074	3.9102		2.2709	2.4781	4.4459	2.9595	4.3251	2.5195	4.4393
H8	2.0475	3.1453	2.4575	1.0121	3.9102	2.1074	2.2709		4.4459	2.4781	4.3251	2.9595	4.4393	2.5195
H9	3.3105	3.7492	2.0941	4.4074	1.0934	5.6975	2.4781	4.4459		6.4941	1.7841	5.8282	1.7850	6.0329
H10	3.3105	3.7492	4.4074	2.0941	5.6975	1.0934	4.4459	2.4781	6.4941		5.8282	1.7841	6.0329	1.7850
H11	2.5385	2.3918	2.0632	3.9033	1.0898	4.9002	2.9595	4.3251	1.7841	5.8282		4.7404	1.7737	5.2340
H12	2.5385	2.3918	3.9033	2.0632	4.9002	1.0898	4.3251	2.9595	5.8282	1.7841	4.7404		5.2340	1.7737
H13	2.9715	3.2151	2.1361	4.1171	1.0982	5.3320	2.5195	4.4393	1.7850	6.0329	1.7737	5.2340		5.9430
H14	2.9715	3.2151	4.1171	2.1361	5.3320	1.0982	4.4393	2.5195	6.0329	1.7850	5.2340	1.7737	5.9430

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	118.769	C1	N3	H7	116.287
C1	N4	C6	118.769	C1	N4	H8	116.287
O2	C1	N3	123.143	O2	C1	N4	123.143
N3	C1	N4	113.713	N3	C5	H9	109.629
N3	C5	H11	107.405	N3	C5	H13	112.757
N4	C6	H10	109.629	N4	C6	H12	107.405
N4	C6	H14	112.757	C5	N3	H7	116.106
C6	N4	H8	116.106	H9	C5	H11	109.608
H9	C5	H13	109.072	H10	C6	H12	109.608
H10	C6	H14	109.072	H11	C5	H13	108.316
H12	C6	H14	108.316

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

using model chemistry: TPSSh/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	0.769
2	O	-0.543
3	N	-0.589
4	N	-0.589
5	C	-0.215
6	C	-0.215
7	H	0.267
8	H	0.267
9	H	0.124
10	H	0.124
11	H	0.174
12	H	0.174
13	H	0.126
14	H	0.126

	x	y	z
x	5.100	-0.484	0.000
y	-0.484	9.840	0.000
z	0.000	0.000	7.189

<r²>	192.830
(<r²>)^1/2	13.886

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

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

States and conformations

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