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	hartrees
Energy at 0K	-302.313653
Energy at 298.15K	-302.323494
HF Energy	-302.313653
Nuclear repulsion energy	250.122353

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3568	3511	22.95
2	A	3066	3017	0.89
3	A	3017	2968	0.24
4	A	2953	2906	0.28
5	A	1785	1757	187.79
6	A	1477	1454	24.57
7	A	1427	1404	0.08
8	A	1424	1402	0.17
9	A	1348	1326	30.31
10	A	1215	1196	3.29
11	A	1137	1118	8.31
12	A	1108	1090	1.23
13	A	921	906	6.68
14	A	506	498	2.51
15	A	275	271	12.85
16	A	239	235	1.39
17	A	157	155	0.11
18	A	115	113	3.24
19	B	3564	3507	9.50
20	B	3065	3016	0.44
21	B	3017	2968	50.45
22	B	2951	2904	155.23
23	B	1562	1537	419.98
24	B	1431	1408	83.55
25	B	1427	1405	21.22
26	B	1355	1333	6.49
27	B	1220	1201	131.17
28	B	1119	1102	1.57
29	B	1108	1090	18.20
30	B	1080	1063	32.82
31	B	746	734	2.39
32	B	691	680	7.28
33	B	448	441	139.83
34	B	357	352	58.70
35	B	160	158	2.94
36	B	95	93	13.40

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.090
O2	0.000	0.000	1.313
N3	0.000	1.149	-0.650
N4	0.000	-1.149	-0.650
C5	-0.112	2.411	0.008
C6	0.112	-2.411	0.008
H7	-0.178	1.094	-1.648
H8	0.178	-1.094	-1.648
H9	0.699	3.104	-0.276
H10	-0.699	-3.104	-0.276
H11	-0.037	2.188	1.086
H12	0.037	-2.188	1.086
H13	-1.082	2.908	-0.180
H14	1.082	-2.908	-0.180

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2231	1.3671	1.3671	2.4145	2.4145	2.0612	2.0612	3.2030	3.2030	2.4039	2.4039	3.1142	3.1142
O2	1.2231		2.2749	2.2749	2.7436	2.7436	3.1617	3.1617	3.5569	3.5569	2.1998	2.1998	3.4433	3.4433
N3	1.3671	2.2749		2.2988	1.4268	3.6219	1.0150	2.4616	2.1094	4.3268	2.0230	3.7617	2.1172	4.2251
N4	1.3671	2.2749	2.2988		3.6219	1.4268	2.4616	1.0150	4.3268	2.1094	3.7617	2.0230	4.2251	2.1172
C5	2.4145	2.7436	1.4268	3.6219		4.8263	2.1163	3.8867	1.1044	5.5532	1.1034	4.7252	1.1057	5.4539
C6	2.4145	2.7436	3.6219	1.4268	4.8263		3.8867	2.1163	5.5532	1.1044	4.7252	1.1034	5.4539	1.1057
H7	2.0612	3.1617	1.0150	2.4616	2.1163	3.8867		2.2165	2.5866	4.4472	2.9477	4.2764	2.5022	4.4445
H8	2.0612	3.1617	2.4616	1.0150	3.8867	2.1163	2.2165		4.4472	2.5866	4.2764	2.9477	4.4445	2.5022
H9	3.2030	3.5569	2.1094	4.3268	1.1044	5.5532	2.5866	4.4472		6.3639	1.7990	5.5044	1.7939	6.0250
H10	3.2030	3.5569	4.3268	2.1094	5.5532	1.1044	4.4472	2.5866	6.3639		5.5044	1.7990	6.0250	1.7939
H11	2.4039	2.1998	2.0230	3.7617	1.1034	4.7252	2.9477	4.2764	1.7990	5.5044		4.3760	1.7927	5.3682
H12	2.4039	2.1998	3.7617	2.0230	4.7252	1.1034	4.2764	2.9477	5.5044	1.7990	4.3760		5.3682	1.7927
H13	3.1142	3.4433	2.1172	4.2251	1.1057	5.4539	2.5022	4.4445	1.7939	6.0250	1.7927	5.3682		6.2049
H14	3.1142	3.4433	4.2251	2.1172	5.4539	1.1057	4.4445	2.5022	6.0250	1.7939	5.3682	1.7927	6.2049

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	119.574	C1	N3	H7	119.098
C1	N4	C6	119.574	C1	N4	H8	119.098
O2	C1	N3	122.779	O2	C1	N4	122.779
N3	C1	N4	114.443	N3	C5	H9	112.262
N3	C5	H11	105.457	N3	C5	H13	112.829
N4	C6	H10	112.262	N4	C6	H12	105.457
N4	C6	H14	112.829	C5	N3	H7	119.193
C6	N4	H8	119.193	H9	C5	H11	109.142
H9	C5	H13	108.520	H10	C6	H12	109.142
H10	C6	H14	108.520	H11	C5	H13	108.491
H12	C6	H14	108.491

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

using model chemistry: LSDA/6-31G(2df,p)

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	0.406
2	O	-0.359
3	N	-0.315
4	N	-0.315
5	C	-0.458
6	C	-0.458
7	H	0.256
8	H	0.256
9	H	0.148
10	H	0.148
11	H	0.199
12	H	0.199
13	H	0.147
14	H	0.147

	x	y	z
x	5.487	-0.246	0.000
y	-0.246	11.132	0.000
z	0.000	0.000	7.348

<r²>	189.361
(<r²>)^1/2	13.761

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

using model chemistry: LSDA/6-31G(2df,p)

States and conformations

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