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	hartrees
Energy at 0K	-57.582499
Energy at 298.15K	-57.592467
HF Energy	-57.582499
Nuclear repulsion energy	137.713951

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3567	3458	5.28
2	A	3145	3049	16.67
3	A	3084	2989	15.11
4	A	3005	2913	5.62
5	A	1742	1688	251.82
6	A	1529	1483	17.45
7	A	1500	1455	0.37
8	A	1472	1427	10.00
9	A	1451	1406	8.37
10	A	1186	1150	0.34
11	A	1157	1122	0.35
12	A	1131	1096	8.96
13	A	910	882	0.67
14	A	542	525	95.28
15	A	430	417	38.74
16	A	220	214	3.64
17	A	184	178	0.27
18	A	90	87	0.46
19	B	3563	3454	5.67
20	B	3145	3049	8.23
21	B	3084	2989	80.54
22	B	3003	2911	154.69
23	B	1550	1502	257.35
24	B	1510	1464	16.57
25	B	1492	1446	116.35
26	B	1455	1410	13.26
27	B	1238	1200	260.53
28	B	1147	1112	39.54
29	B	1132	1097	4.52
30	B	1021	990	2.51
31	B	745	722	30.62
32	B	723	701	19.87
33	B	497	482	113.86
34	B	316	307	43.40
35	B	121	117	8.52
36	B	101	98	0.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.099
O2	0.000	0.000	1.331
N3	0.000	1.171	-0.669
N4	0.000	-1.171	-0.669
C5	-0.258	2.448	0.013
C6	0.258	-2.448	0.013
H7	-0.421	1.081	-1.589
H8	0.421	-1.081	-1.589
H9	0.028	3.270	-0.652
H10	-0.028	-3.270	-0.652
H11	0.353	2.491	0.918
H12	-0.353	-2.491	0.918
H13	-1.312	2.569	0.307
H14	1.312	-2.569	0.307

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2321	1.4001	1.4001	2.4631	2.4631	2.0475	2.0475	3.3554	3.3554	2.6459	2.6459	2.8921	2.8921
O2	1.2321		2.3174	2.3174	2.7920	2.7920	3.1414	3.1414	3.8247	3.8247	2.5497	2.5497	3.0607	3.0607
N3	1.4001	2.3174		2.3417	1.4709	3.6917	1.0154	2.4682	2.0995	4.4411	2.0940	4.0065	2.1516	4.0818
N4	1.4001	2.3174	2.3417		3.6917	1.4709	2.4682	1.0154	4.4411	2.0995	4.0065	2.0940	4.0818	2.1516
C5	2.4631	2.7920	1.4709	3.6917		4.9233	2.1126	3.9343	1.0959	5.7614	1.0921	5.0222	1.1006	5.2652
C6	2.4631	2.7920	3.6917	1.4709	4.9233		3.9343	2.1126	5.7614	1.0959	5.0222	1.0921	5.2652	1.1006
H7	2.0475	3.1414	1.0154	2.4682	2.1126	3.9343		2.3194	2.4233	4.4676	2.9782	4.3638	2.5698	4.4629
H8	2.0475	3.1414	2.4682	1.0154	3.9343	2.1126	2.3194		4.4676	2.4233	4.3638	2.9782	4.4629	2.5698
H9	3.3554	3.8247	2.0995	4.4411	1.0959	5.7614	2.4233	4.4676		6.5405	1.7825	5.9835	1.7912	6.0552
H10	3.3554	3.8247	4.4411	2.0995	5.7614	1.0959	4.4676	2.4233	6.5405		5.9835	1.7825	6.0552	1.7912
H11	2.6459	2.5497	2.0940	4.0065	1.0921	5.0222	2.9782	4.3638	1.7825	5.9835		5.0319	1.7746	5.1862
H12	2.6459	2.5497	4.0065	2.0940	5.0222	1.0921	4.3638	2.9782	5.9835	1.7825	5.0319		5.1862	1.7746
H13	2.8921	3.0607	2.1516	4.0818	1.1006	5.2652	2.5698	4.4629	1.7912	6.0552	1.7746	5.1862		5.7691
H14	2.8921	3.0607	4.0818	2.1516	5.2652	1.1006	4.4629	2.5698	6.0552	1.7912	5.1862	1.7746	5.7691

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	118.145	C1	N3	H7	114.978
C1	N4	C6	118.145	C1	N4	H8	114.978
O2	C1	N3	123.255	O2	C1	N4	123.255
N3	C1	N4	113.489	N3	C5	H9	108.883
N3	C5	H11	108.675	N3	C5	H13	112.792
N4	C6	H10	108.883	N4	C6	H12	108.675
N4	C6	H14	112.792	C5	N3	H7	115.124
C6	N4	H8	115.124	H9	C5	H11	109.108
H9	C5	H13	109.267	H10	C6	H12	109.108
H10	C6	H14	109.267	H11	C5	H13	108.056
H12	C6	H14	108.056

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

using model chemistry: B3LYP/CEP-121G*

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	0.141
2	O	-0.371
3	N	-0.293
4	N	-0.293
5	C	-0.448
6	C	-0.448
7	H	0.313
8	H	0.313
9	H	0.168
10	H	0.168
11	H	0.206
12	H	0.206
13	H	0.168
14	H	0.168

	x	y	z
x	5.979	-0.507	0.000
y	-0.507	10.080	0.000
z	0.000	0.000	7.805

<r²>	160.459
(<r²>)^1/2	12.667

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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