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	hartrees
Energy at 0K	-302.408212
Energy at 298.15K	-302.417921
HF Energy	-302.408212
Nuclear repulsion energy	249.809751

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3549	3508	27.99
2	A	3055	3020	1.10
3	A	3013	2979	0.39
4	A	2952	2918	0.49
5	A	1752	1732	249.81
6	A	1483	1466	30.53
7	A	1431	1414	0.07
8	A	1427	1411	0.09
9	A	1361	1345	38.07
10	A	1210	1196	4.09
11	A	1138	1125	10.01
12	A	1105	1093	0.75
13	A	918	907	11.12
14	A	504	498	1.77
15	A	251	248	7.02
16	A	236	233	2.79
17	A	151	149	0.02
18	A	71	70	2.00
19	B	3543	3502	9.44
20	B	3054	3019	0.14
21	B	3013	2979	49.85
22	B	2950	2916	151.22
23	B	1558	1540	466.89
24	B	1434	1417	31.96
25	B	1430	1414	59.04
26	B	1369	1353	6.98
27	B	1223	1209	143.50
28	B	1115	1102	0.43
29	B	1102	1089	25.31
30	B	1079	1067	14.92
31	B	745	737	1.72
32	B	690	682	7.37
33	B	453	448	180.95
34	B	356	352	44.63
35	B	148	146	6.85
36	B	92	91	11.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.091
O2	0.000	0.000	1.315
N3	0.000	1.151	-0.644
N4	0.000	-1.151	-0.644
C5	-0.072	2.422	0.003
C6	0.072	-2.422	0.003
H7	-0.122	1.101	-1.651
H8	0.122	-1.101	-1.651
H9	0.756	3.085	-0.294
H10	-0.756	-3.085	-0.294
H11	0.006	2.221	1.083
H12	-0.006	-2.221	1.083
H13	-1.029	2.937	-0.183
H14	1.029	-2.937	-0.183

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2242	1.3659	1.3659	2.4243	2.4243	2.0644	2.0644	3.1993	3.1993	2.4325	2.4325	3.1245	3.1245
O2	1.2242		2.2724	2.2724	2.7551	2.7551	3.1663	3.1663	3.5605	3.5605	2.2332	2.2332	3.4543	3.4543
N3	1.3659	2.2724		2.3027	1.4276	3.6319	1.0156	2.4704	2.1051	4.3172	2.0313	3.7888	2.1122	4.2414
N4	1.3659	2.2724	2.3027		3.6319	1.4276	2.4704	1.0156	4.3172	2.1051	3.7888	2.0313	4.2414	2.1122
C5	2.4243	2.7551	1.4276	3.6319		4.8455	2.1175	3.8968	1.1017	5.5567	1.1007	4.7670	1.1029	5.4743
C6	2.4243	2.7551	3.6319	1.4276	4.8455		3.8968	2.1175	5.5567	1.1017	4.7670	1.1007	5.4743	1.1029
H7	2.0644	3.1663	1.0156	2.4704	2.1175	3.8968		2.2157	2.5584	4.4458	2.9571	4.3040	2.5200	4.4485
H8	2.0644	3.1663	2.4704	1.0156	3.8968	2.1175	2.2157		4.4458	2.5584	4.3040	2.9571	4.4485	2.5200
H9	3.1993	3.5605	2.1051	4.3172	1.1017	5.5567	2.5584	4.4458		6.3520	1.7899	5.5343	1.7943	6.0294
H10	3.1993	3.5605	4.3172	2.1051	5.5567	1.1017	4.4458	2.5584	6.3520		5.5343	1.7899	6.0294	1.7943
H11	2.4325	2.2332	2.0313	3.7888	1.1007	4.7670	2.9571	4.3040	1.7899	5.5343		4.4421	1.7855	5.4091
H12	2.4325	2.2332	3.7888	2.0313	4.7670	1.1007	4.3040	2.9571	5.5343	1.7899	4.4421		5.4091	1.7855
H13	3.1245	3.4543	2.1122	4.2414	1.1029	5.4743	2.5200	4.4485	1.7943	6.0294	1.7855	5.4091		6.2250
H14	3.1245	3.4543	4.2414	2.1122	5.4743	1.1029	4.4485	2.5200	6.0294	1.7943	5.4091	1.7855	6.2250

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	120.402	C1	N3	H7	119.461
C1	N4	C6	120.402	C1	N4	H8	119.461
O2	C1	N3	122.549	O2	C1	N4	122.549
N3	C1	N4	114.901	N3	C5	H9	112.030
N3	C5	H11	106.194	N3	C5	H13	112.533
N4	C6	H10	112.030	N4	C6	H12	106.194
N4	C6	H14	112.533	C5	N3	H7	119.184
C6	N4	H8	119.184	H9	C5	H11	108.729
H9	C5	H13	108.955	H10	C6	H12	108.729
H10	C6	H14	108.955	H11	C5	H13	108.240
H12	C6	H14	108.240

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

using model chemistry: SVWN/TZVP

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	0.351
2	O	-0.403
3	N	-0.360
4	N	-0.360
5	C	-0.398
6	C	-0.398
7	H	0.246
8	H	0.246
9	H	0.166
10	H	0.166
11	H	0.207
12	H	0.207
13	H	0.165
14	H	0.165

	x	y	z
x	6.342	-0.180	0.000
y	-0.180	11.575	0.000
z	0.000	0.000	8.074

<r²>	190.856
(<r²>)^1/2	13.815

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

using model chemistry: SVWN/TZVP

States and conformations

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