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	hartrees
Energy at 0K	-303.927378
Energy at 298.15K	-303.937291
HF Energy	-303.927378
Nuclear repulsion energy	247.227242

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3608	3501	20.63
2	A	3148	3055	10.79
3	A	3101	3009	8.22
4	A	3019	2930	5.89
5	A	1741	1690	271.09
6	A	1514	1469	23.80
7	A	1473	1429	0.35
8	A	1461	1418	1.52
9	A	1427	1385	8.71
10	A	1194	1158	0.13
11	A	1174	1139	3.05
12	A	1132	1098	5.27
13	A	918	891	2.54
14	A	513	498	29.72
15	A	378	367	53.05
16	A	221	214	4.73
17	A	179	173	0.04
18	A	91	89	0.20
19	B	3603	3496	6.95
20	B	3148	3055	3.94
21	B	3101	3009	48.64
22	B	3018	2929	122.91
23	B	1560	1514	383.29
24	B	1486	1442	1.52
25	B	1461	1418	54.86
26	B	1431	1389	5.95
27	B	1257	1220	218.75
28	B	1146	1112	23.28
29	B	1133	1099	6.68
30	B	1041	1010	1.35
31	B	761	738	11.10
32	B	717	696	19.23
33	B	465	451	113.30
34	B	317	308	42.15
35	B	119	115	11.31
36	B	103	100	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	-0.211	2.442	0.011
C6	0.211	-2.442	0.011
H7	-0.341	1.091	-1.604
H8	0.341	-1.091	-1.604
H9	0.055	3.250	-0.681
H10	-0.055	-3.250	-0.681
H11	0.439	2.496	0.890
H12	-0.439	-2.496	0.890
H13	-1.251	2.581	0.347
H14	1.251	-2.581	0.347

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2280	1.3848	1.3848	2.4527	2.4527	2.0473	2.0473	3.3415	3.3415	2.6564	2.6564	2.8791	2.8791
O2	1.2280		2.2949	2.2949	2.7797	2.7797	3.1418	3.1418	3.8179	3.8179	2.5709	2.5709	3.0291	3.0291
N3	1.3848	2.2949		2.3287	1.4568	3.6737	1.0110	2.4705	2.0864	4.4146	2.0869	3.9975	2.1394	4.0737
N4	1.3848	2.2949	2.3287		3.6737	1.4568	2.4705	1.0110	4.4146	2.0864	3.9975	2.0869	4.0737	2.1394
C5	2.4527	2.7797	1.4568	3.6737		4.9026	2.1102	3.9242	1.0966	5.7361	1.0946	5.0210	1.1018	5.2421
C6	2.4527	2.7797	3.6737	1.4568	4.9026		3.9242	2.1102	5.7361	1.0966	5.0210	1.0946	5.2421	1.1018
H7	2.0473	3.1418	1.0110	2.4705	2.1102	3.9242		2.2865	2.3813	4.4473	2.9674	4.3702	2.6182	4.4526
H8	2.0473	3.1418	2.4705	1.0110	3.9242	2.1102	2.2865		4.4473	2.3813	4.3702	2.9674	4.4526	2.6182
H9	3.3415	3.8179	2.0864	4.4146	1.0966	5.7361	2.3813	4.4473		6.5007	1.7843	5.9773	1.7923	6.0400
H10	3.3415	3.8179	4.4146	2.0864	5.7361	1.0966	4.4473	2.3813	6.5007		5.9773	1.7843	6.0400	1.7923
H11	2.6564	2.5709	2.0869	3.9975	1.0946	5.0210	2.9674	4.3702	1.7843	5.9773		5.0687	1.7777	5.1696
H12	2.6564	2.5709	3.9975	2.0869	5.0210	1.0946	4.3702	2.9674	5.9773	1.7843	5.0687		5.1696	1.7777
H13	2.8791	3.0291	2.1394	4.0737	1.1018	5.2421	2.6182	4.4526	1.7923	6.0400	1.7777	5.1696		5.7358
H14	2.8791	3.0291	4.0737	2.1394	5.2421	1.1018	4.4526	2.6182	6.0400	1.7923	5.1696	1.7777	5.7358

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	119.323	C1	N3	H7	116.558
C1	N4	C6	119.323	C1	N4	H8	116.558
O2	C1	N3	122.775	O2	C1	N4	122.775
N3	C1	N4	114.451	N3	C5	H9	108.779
N3	C5	H11	108.934	N3	C5	H13	112.736
N4	C6	H10	108.779	N4	C6	H12	108.934
N4	C6	H14	112.736	C5	N3	H7	116.374
C6	N4	H8	116.374	H9	C5	H11	109.039
H9	C5	H13	109.227	H10	C6	H12	109.039
H10	C6	H14	109.227	H11	C5	H13	108.067
H12	C6	H14	108.067

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

using model chemistry: B3LYPultrafine/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	0.558
2	O	-0.525
3	N	-0.040
4	N	-0.040
5	C	1.120
6	C	1.120
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	-0.235
14	H	-0.235

	x	y	z
x	6.998	-0.448	0.000
y	-0.448	11.573	0.000
z	0.000	0.000	8.908

<r²>	194.442
(<r²>)^1/2	13.944

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

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