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	hartrees
Energy at 0K	-303.896544
Energy at 298.15K	-303.906496
HF Energy	-303.896544
Nuclear repulsion energy	247.304121

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3581	3473	11.66
2	A	3156	3061	4.64
3	A	3085	2992	7.71
4	A	3002	2912	1.88
5	A	1785	1732	236.55
6	A	1512	1466	22.64
7	A	1470	1426	0.02
8	A	1460	1416	1.30
9	A	1417	1375	9.25
10	A	1194	1158	0.40
11	A	1173	1138	2.89
12	A	1130	1096	6.68
13	A	921	894	1.81
14	A	532	516	51.83
15	A	427	414	43.90
16	A	229	222	2.26
17	A	184	179	0.04
18	A	73	71	0.49
19	B	3576	3469	7.45
20	B	3156	3061	1.34
21	B	3085	2992	67.52
22	B	3001	2911	149.77
23	B	1565	1518	325.34
24	B	1480	1436	6.02
25	B	1461	1418	85.93
26	B	1422	1380	5.73
27	B	1253	1216	255.76
28	B	1144	1109	8.74
29	B	1129	1095	24.60
30	B	1052	1020	1.07
31	B	758	735	14.30
32	B	726	704	20.94
33	B	502	486	102.50
34	B	332	322	45.82
35	B	121	117	7.91
36	B	76	74	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.105
O2	0.000	0.000	1.329
N3	0.000	1.162	-0.656
N4	0.000	-1.162	-0.656
C5	-0.245	2.435	0.001
C6	0.245	-2.435	0.001
H7	-0.375	1.070	-1.595
H8	0.375	-1.070	-1.595
H9	0.195	3.251	-0.592
H10	-0.195	-3.251	-0.592
H11	0.234	2.407	0.988
H12	-0.234	-2.407	0.988
H13	-1.321	2.646	0.154
H14	1.321	-2.646	0.154

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2240	1.3888	1.3888	2.4495	2.4495	2.0435	2.0435	3.3305	3.3305	2.5745	2.5745	2.9578	2.9578
O2	1.2240		2.3001	2.3001	2.7842	2.7842	3.1362	3.1362	3.7811	3.7811	2.4420	2.4420	3.1824	3.1824
N3	1.3888	2.3001		2.3233	1.4541	3.6645	1.0151	2.4501	2.0993	4.4172	2.0760	3.9361	2.1457	4.1108
N4	1.3888	2.3001	2.3233		3.6645	1.4541	2.4501	1.0151	4.4172	2.0993	3.9361	2.0760	4.1108	2.1457
C5	2.4495	2.7842	1.4541	3.6645		4.8947	2.1044	3.9013	1.1008	5.7170	1.0973	4.9414	1.1066	5.3191
C6	2.4495	2.7842	3.6645	1.4541	4.8947		3.9013	2.1044	5.7170	1.1008	4.9414	1.0973	5.3191	1.1066
H7	2.0435	3.1362	1.0151	2.4501	2.1044	3.9013		2.2681	2.4670	4.4396	2.9717	4.3340	2.5368	4.4435
H8	2.0435	3.1362	2.4501	1.0151	3.9013	2.1044	2.2681		4.4396	2.4670	4.3340	2.9717	4.4435	2.5368
H9	3.3305	3.7811	2.0993	4.4172	1.1008	5.7170	2.4670	4.4396		6.5134	1.7921	5.8899	1.7944	6.0495
H10	3.3305	3.7811	4.4172	2.0993	5.7170	1.1008	4.4396	2.4670	6.5134		5.8899	1.7921	6.0495	1.7944
H11	2.5745	2.4420	2.0760	3.9361	1.0973	4.9414	2.9717	4.3340	1.7921	5.8899		4.8363	1.7805	5.2355
H12	2.5745	2.4420	3.9361	2.0760	4.9414	1.0973	4.3340	2.9717	5.8899	1.7921	4.8363		5.2355	1.7805
H13	2.9578	3.1824	2.1457	4.1108	1.1066	5.3191	2.5368	4.4435	1.7944	6.0495	1.7805	5.2355		5.9148
H14	2.9578	3.1824	4.1108	2.1457	5.3191	1.1066	4.4435	2.5368	6.0495	1.7944	5.2355	1.7805	5.9148

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	118.985	C1	N3	H7	115.566
C1	N4	C6	118.985	C1	N4	H8	115.566
O2	C1	N3	123.236	O2	C1	N4	123.236
N3	C1	N4	113.528	N3	C5	H9	109.732
N3	C5	H11	108.101	N3	C5	H13	113.151
N4	C6	H10	109.732	N4	C6	H12	108.101
N4	C6	H14	113.151	C5	N3	H7	115.776
C6	N4	H8	115.776	H9	C5	H11	109.232
H9	C5	H13	108.764	H10	C6	H12	109.232
H10	C6	H14	108.764	H11	C5	H13	107.785
H12	C6	H14	107.785

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

using model chemistry: B3LYP/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	0.243
2	O	-0.304
3	N	-0.200
4	N	-0.200
5	C	0.058
6	C	0.058
7	H	0.078
8	H	0.078
9	H	0.018
10	H	0.018
11	H	0.054
12	H	0.054
13	H	0.023
14	H	0.023

	x	y	z
x	5.286	-0.505	0.000
y	-0.505	9.963	0.000
z	0.000	0.000	7.267

<r²>	193.584
(<r²>)^1/2	13.913

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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