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	hartrees
Energy at 0K	-303.927376
Energy at 298.15K	-303.937299
HF Energy	-303.927376
Nuclear repulsion energy	247.230699

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3607	3500	20.71
2	A	3149	3056	10.97
3	A	3102	3010	8.22
4	A	3020	2930	6.01
5	A	1741	1689	270.95
6	A	1513	1469	23.40
7	A	1473	1429	0.36
8	A	1460	1417	1.65
9	A	1428	1386	8.55
10	A	1194	1158	0.13
11	A	1173	1139	3.09
12	A	1132	1098	5.31
13	A	918	891	2.52
14	A	513	498	30.36
15	A	380	369	52.81
16	A	220	214	4.77
17	A	180	175	0.01
18	A	92	90	0.20
19	B	3602	3495	7.00
20	B	3149	3056	4.00
21	B	3102	3010	48.56
22	B	3019	2929	122.54
23	B	1560	1514	383.76
24	B	1486	1442	1.52
25	B	1461	1418	55.27
26	B	1432	1390	6.06
27	B	1257	1220	217.20
28	B	1146	1112	23.57
29	B	1133	1099	6.45
30	B	1041	1010	1.33
31	B	761	738	11.14
32	B	717	696	19.29
33	B	466	452	113.12
34	B	316	307	41.99
35	B	119	116	11.28
36	B	105	101	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.094
O2	0.000	0.000	1.322
N3	0.000	1.164	-0.656
N4	0.000	-1.164	-0.656
C5	-0.209	2.442	0.012
C6	0.209	-2.442	0.012
H7	-0.343	1.092	-1.604
H8	0.343	-1.092	-1.604
H9	0.054	3.250	-0.682
H10	-0.054	-3.250	-0.682
H11	0.446	2.497	0.887
H12	-0.446	-2.497	0.887
H13	-1.247	2.580	0.353
H14	1.247	-2.580	0.353

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2280	1.3848	1.3848	2.4525	2.4525	2.0474	2.0474	3.3416	3.3416	2.6577	2.6577	2.8775	2.8775
O2	1.2280		2.2948	2.2948	2.7792	2.7792	3.1415	3.1415	3.8183	3.8183	2.5733	2.5733	3.0252	3.0252
N3	1.3848	2.2948		2.3288	1.4568	3.6739	1.0109	2.4712	2.0864	4.4147	2.0871	3.9981	2.1394	4.0736
N4	1.3848	2.2948	2.3288		3.6739	1.4568	2.4712	1.0109	4.4147	2.0864	3.9981	2.0871	4.0736	2.1394
C5	2.4525	2.7792	1.4568	3.6739		4.9024	2.1102	3.9249	1.0966	5.7364	1.0947	5.0217	1.1018	5.2403
C6	2.4525	2.7792	3.6739	1.4568	4.9024		3.9249	2.1102	5.7364	1.0966	5.0217	1.0947	5.2403	1.1018
H7	2.0474	3.1415	1.0109	2.4712	2.1102	3.9249		2.2888	2.3802	4.4479	2.9672	4.3699	2.6195	4.4543
H8	2.0474	3.1415	2.4712	1.0109	3.9249	2.1102	2.2888		4.4479	2.3802	4.3699	2.9672	4.4543	2.6195
H9	3.3416	3.8183	2.0864	4.4147	1.0966	5.7364	2.3802	4.4479		6.5007	1.7843	5.9781	1.7922	6.0402
H10	3.3416	3.8183	4.4147	2.0864	5.7364	1.0966	4.4479	2.3802	6.5007		5.9781	1.7843	6.0402	1.7922
H11	2.6577	2.5733	2.0871	3.9981	1.0947	5.0217	2.9672	4.3699	1.7843	5.9781		5.0727	1.7777	5.1676
H12	2.6577	2.5733	3.9981	2.0871	5.0217	1.0947	4.3699	2.9672	5.9781	1.7843	5.0727		5.1676	1.7777
H13	2.8775	3.0252	2.1394	4.0736	1.1018	5.2403	2.6195	4.4543	1.7922	6.0402	1.7777	5.1676		5.7316
H14	2.8775	3.0252	4.0736	2.1394	5.2403	1.1018	4.4543	2.6195	6.0402	1.7922	5.1676	1.7777	5.7316

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	119.309	C1	N3	H7	116.568
C1	N4	C6	119.309	C1	N4	H8	116.568
O2	C1	N3	122.769	O2	C1	N4	122.769
N3	C1	N4	114.461	N3	C5	H9	108.771
N3	C5	H11	108.944	N3	C5	H13	112.740
N4	C6	H10	108.771	N4	C6	H12	108.944
N4	C6	H14	112.740	C5	N3	H7	116.377
C6	N4	H8	116.377	H9	C5	H11	109.036
H9	C5	H13	109.225	H10	C6	H12	109.036
H10	C6	H14	109.225	H11	C5	H13	108.064
H12	C6	H14	108.064

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

using model chemistry: B3LYP/aug-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	0.555
2	O	-0.525
3	N	-0.039
4	N	-0.039
5	C	1.121
6	C	1.121
7	H	-0.223
8	H	-0.223
9	H	-0.384
10	H	-0.384
11	H	-0.255
12	H	-0.255
13	H	-0.234
14	H	-0.234

	x	y	z
x	6.997	-0.444	0.000
y	-0.444	11.571	0.000
z	0.000	0.000	8.910

<r²>	194.432
(<r²>)^1/2	13.944

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

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

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