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	hartrees
Energy at 0K	-303.762940
Energy at 298.15K	-303.773036
HF Energy	-303.762940
Nuclear repulsion energy	248.908535

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3645	3503	19.63
2	A	3197	3073	0.89
3	A	3124	3002	4.63
4	A	3043	2925	0.06
5	A	1826	1756	258.31
6	A	1525	1466	27.49
7	A	1474	1417	0.13
8	A	1471	1414	0.18
9	A	1420	1365	12.76
10	A	1224	1177	1.39
11	A	1182	1136	5.04
12	A	1136	1092	5.45
13	A	938	902	4.47
14	A	530	510	27.03
15	A	408	392	49.86
16	A	246	237	1.77
17	A	180	173	0.02
18	A	97	94	1.14
19	B	3641	3500	9.66
20	B	3196	3072	0.41
21	B	3124	3003	67.57
22	B	3042	2924	150.60
23	B	1596	1534	403.14
24	B	1482	1424	20.61
25	B	1471	1413	72.68
26	B	1429	1374	3.91
27	B	1264	1215	225.87
28	B	1151	1106	0.14
29	B	1137	1093	30.12
30	B	1084	1042	1.78
31	B	769	739	9.92
32	B	725	697	18.60
33	B	503	484	115.50
34	B	360	346	52.45
35	B	126	121	6.85
36	B	98	94	3.42

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.105
O2	0.000	0.000	1.324
N3	0.000	1.153	-0.650
N4	0.000	-1.153	-0.650
C5	-0.228	2.421	-0.002
C6	0.228	-2.421	-0.002
H7	-0.332	1.063	-1.600
H8	0.332	-1.063	-1.600
H9	0.348	3.213	-0.496
H10	-0.348	-3.213	-0.496
H11	0.108	2.322	1.035
H12	-0.108	-2.322	1.035
H13	-1.291	2.712	0.011
H14	1.291	-2.712	0.011

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2190	1.3784	1.3784	2.4339	2.4339	2.0367	2.0367	3.2877	3.2877	2.5039	2.5039	3.0054	3.0054
O2	1.2190		2.2863	2.2863	2.7698	2.7698	3.1292	3.1292	3.7095	3.7095	2.3430	2.3430	3.2784	3.2784
N3	1.3784	2.2863		2.3061	1.4420	3.6393	1.0106	2.4337	2.0953	4.3830	2.0536	3.8638	2.1297	4.1285
N4	1.3784	2.2863	2.3061		3.6393	1.4420	2.4337	1.0106	4.3830	2.0953	3.8638	2.0536	4.1285	2.1297
C5	2.4339	2.7698	1.4420	3.6393		4.8631	2.0998	3.8734	1.0977	5.6571	1.0943	4.8568	1.1021	5.3533
C6	2.4339	2.7698	3.6393	1.4420	4.8631		3.8734	2.0998	5.6571	1.0977	4.8568	1.0943	5.3533	1.1021
H7	2.0367	3.1292	1.0106	2.4337	2.0998	3.8734		2.2270	2.5116	4.4163	2.9535	4.2956	2.4972	4.4139
H8	2.0367	3.1292	2.4337	1.0106	3.8734	2.0998	2.2270		4.4163	2.5116	4.2956	2.9535	4.4139	2.4972
H9	3.2877	3.7095	2.0953	4.3830	1.0977	5.6571	2.5116	4.4163		6.4644	1.7874	5.7617	1.7880	6.0215
H10	3.2877	3.7095	4.3830	2.0953	5.6571	1.0977	4.4163	2.5116	6.4644		5.7617	1.7874	6.0215	1.7880
H11	2.5039	2.3430	2.0536	3.8638	1.0943	4.8568	2.9535	4.2956	1.7874	5.7617		4.6500	1.7768	5.2723
H12	2.5039	2.3430	3.8638	2.0536	4.8568	1.0943	4.2956	2.9535	5.7617	1.7874	4.6500		5.2723	1.7768
H13	3.0054	3.2784	2.1297	4.1285	1.1021	5.3533	2.4972	4.4139	1.7880	6.0215	1.7768	5.2723		6.0078
H14	3.0054	3.2784	4.1285	2.1297	5.3533	1.1021	4.4139	2.4972	6.0215	1.7880	5.2723	1.7768	6.0078

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	119.290	C1	N3	H7	116.127
C1	N4	C6	119.290	C1	N4	H8	116.127
O2	C1	N3	123.227	O2	C1	N4	123.227
N3	C1	N4	113.547	N3	C5	H9	110.447
N3	C5	H11	107.342	N3	C5	H13	112.990
N4	C6	H10	110.447	N4	C6	H12	107.342
N4	C6	H14	112.990	C5	N3	H7	116.676
C6	N4	H8	116.676	H9	C5	H11	109.257
H9	C5	H13	108.735	H10	C6	H12	109.257
H10	C6	H14	108.735	H11	C5	H13	107.982
H12	C6	H14	107.982

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

using model chemistry: B1B95/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	0.294
2	O	-0.320
3	N	-0.243
4	N	-0.243
5	C	0.033
6	C	0.033
7	H	0.089
8	H	0.089
9	H	0.032
10	H	0.032
11	H	0.068
12	H	0.068
13	H	0.034
14	H	0.034

	x	y	z
x	5.215	-0.449	0.000
y	-0.449	9.875	0.000
z	0.000	0.000	7.089

<r²>	191.204
(<r²>)^1/2	13.828

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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