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	hartrees
Energy at 0K	-303.559126
Energy at 298.15K	-303.569056
HF Energy	-303.559126
Nuclear repulsion energy	248.558686

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3671	3507	28.96
2	A	3189	3046	5.47
3	A	3135	2995	7.13
4	A	3049	2913	4.06
5	A	1800	1719	302.89
6	A	1538	1469	25.79
7	A	1497	1430	0.16
8	A	1487	1421	1.50
9	A	1446	1382	10.48
10	A	1222	1167	1.97
11	A	1191	1138	2.74
12	A	1146	1095	5.53
13	A	938	896	4.17
14	A	524	501	31.47
15	A	391	374	60.77
16	A	227	217	4.25
17	A	177	169	0.01
18	A	82	78	0.24
19	B	3667	3503	10.40
20	B	3189	3046	2.48
21	B	3135	2995	46.86
22	B	3048	2912	126.17
23	B	1592	1521	457.90
24	B	1511	1444	5.64
25	B	1489	1423	68.21
26	B	1451	1386	7.18
27	B	1278	1221	186.28
28	B	1158	1106	12.33
29	B	1144	1093	14.89
30	B	1076	1028	1.21
31	B	772	737	11.48
32	B	725	693	21.84
33	B	485	464	140.44
34	B	327	312	44.71
35	B	123	117	12.56
36	B	87	84	0.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.092
O2	0.000	0.000	1.317
N3	0.000	1.158	-0.654
N4	0.000	-1.158	-0.654
C5	-0.192	2.427	0.012
C6	0.192	-2.427	0.012
H7	-0.335	1.090	-1.603
H8	0.335	-1.090	-1.603
H9	0.169	3.231	-0.635
H10	-0.169	-3.231	-0.635
H11	0.389	2.426	0.935
H12	-0.389	-2.426	0.935
H13	-1.241	2.617	0.273
H14	1.241	-2.617	0.273

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2246	1.3774	1.3774	2.4361	2.4361	2.0432	2.0432	3.3160	3.3160	2.5980	2.5980	2.9021	2.9021
O2	1.2246		2.2858	2.2858	2.7625	2.7625	3.1348	3.1348	3.7785	3.7785	2.4870	2.4870	3.0789	3.0789
N3	1.3774	2.2858		2.3152	1.4464	3.6512	1.0087	2.4627	2.0803	4.3918	2.0704	3.9398	2.1282	4.0802
N4	1.3774	2.2858	2.3152		3.6512	1.4464	2.4627	1.0087	4.3918	2.0803	3.9398	2.0704	4.0802	2.1282
C5	2.4361	2.7625	1.4464	3.6512		4.8696	2.1015	3.9059	1.0928	5.6950	1.0907	4.9447	1.0979	5.2503
C6	2.4361	2.7625	3.6512	1.4464	4.8696		3.9059	2.1015	5.6950	1.0928	4.9447	1.0907	5.2503	1.0979
H7	2.0432	3.1348	1.0087	2.4627	2.1015	3.9059		2.2808	2.4031	4.4312	2.9584	4.3371	2.5830	4.4437
H8	2.0432	3.1348	2.4627	1.0087	3.9059	2.1015	2.2808		4.4312	2.4031	4.3371	2.9584	4.4437	2.5830
H9	3.3160	3.7785	2.0803	4.3918	1.0928	5.6950	2.4031	4.4312		6.4706	1.7776	5.8976	1.7858	6.0143
H10	3.3160	3.7785	4.3918	2.0803	5.6950	1.0928	4.4312	2.4031	6.4706		5.8976	1.7776	6.0143	1.7858
H11	2.5980	2.4870	2.0704	3.9398	1.0907	4.9447	2.9584	4.3371	1.7776	5.8976		4.9151	1.7700	5.1577
H12	2.5980	2.4870	3.9398	2.0704	4.9447	1.0907	4.3371	2.9584	5.8976	1.7776	4.9151		5.1577	1.7700
H13	2.9021	3.0789	2.1282	4.0802	1.0979	5.2503	2.5830	4.4437	1.7858	6.0143	1.7700	5.1577		5.7929
H14	2.9021	3.0789	4.0802	2.1282	5.2503	1.0979	4.4437	2.5830	6.0143	1.7858	5.1577	1.7700	5.7929

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	119.226	C1	N3	H7	116.971
C1	N4	C6	119.226	C1	N4	H8	116.971
O2	C1	N3	122.813	O2	C1	N4	122.813
N3	C1	N4	114.374	N3	C5	H9	109.231
N3	C5	H11	108.571	N3	C5	H13	112.824
N4	C6	H10	109.231	N4	C6	H12	108.571
N4	C6	H14	112.824	C5	N3	H7	116.611
C6	N4	H8	116.611	H9	C5	H11	108.996
H9	C5	H13	109.210	H10	C6	H12	108.996
H10	C6	H14	109.210	H11	C5	H13	107.937
H12	C6	H14	107.937

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

using model chemistry: PBE1PBE/6-31+G**

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	0.416
2	O	-0.571
3	N	-0.420
4	N	-0.420
5	C	-0.329
6	C	-0.329
7	H	0.299
8	H	0.299
9	H	0.157
10	H	0.157
11	H	0.202
12	H	0.202
13	H	0.168
14	H	0.168

	x	y	z
x	6.282	-0.413	0.000
y	-0.413	10.267	0.000
z	0.000	0.000	8.102

<r²>	192.126
(<r²>)^1/2	13.861

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

using model chemistry: PBE1PBE/6-31+G**

States and conformations

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