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	hartrees
Energy at 0K	-303.895522
Energy at 298.15K	-303.905610
HF Energy	-303.895522
Nuclear repulsion energy	248.873043

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3666	3501	28.32
2	A	3171	3029	14.06
3	A	3129	2988	7.74
4	A	3047	2910	6.12
5	A	1804	1723	301.30
6	A	1542	1472	24.72
7	A	1506	1438	0.64
8	A	1494	1427	4.51
9	A	1467	1401	5.44
10	A	1224	1169	0.91
11	A	1201	1147	2.32
12	A	1159	1107	4.42
13	A	943	900	2.77
14	A	528	504	41.24
15	A	402	384	69.30
16	A	231	220	3.99
17	A	193	184	0.02
18	A	100	95	0.07
19	B	3663	3498	10.60
20	B	3171	3029	6.00
21	B	3129	2989	45.95
22	B	3046	2909	103.62
23	B	1585	1513	431.11
24	B	1521	1453	1.63
25	B	1496	1429	59.97
26	B	1472	1406	7.43
27	B	1287	1229	200.40
28	B	1174	1121	21.68
29	B	1157	1105	3.67
30	B	1068	1020	0.95
31	B	782	747	22.46
32	B	738	705	14.14
33	B	473	451	122.49
34	B	324	309	45.50
35	B	130	124	10.60
36	B	112	107	0.42

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.094
O2	0.000	0.000	1.310
N3	0.000	1.156	-0.656
N4	0.000	-1.156	-0.656
C5	-0.172	2.428	0.015
C6	0.172	-2.428	0.015
H7	-0.373	1.088	-1.587
H8	0.373	-1.088	-1.587
H9	0.033	3.229	-0.695
H10	-0.033	-3.229	-0.695
H11	0.539	2.499	0.836
H12	-0.539	-2.499	0.836
H13	-1.178	2.556	0.426
H14	1.178	-2.556	0.426

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2154	1.3776	1.3776	2.4351	2.4351	2.0369	2.0369	3.3238	3.3238	2.6617	2.6617	2.8341	2.8341
O2	1.2154		2.2799	2.2799	2.7568	2.7568	3.1166	3.1166	3.8005	3.8005	2.5997	2.5997	2.9500	2.9500
N3	1.3776	2.2799		2.3110	1.4484	3.6495	1.0055	2.4572	2.0737	4.3844	2.0786	3.9837	2.1259	4.0417
N4	1.3776	2.2799	2.3110		3.6495	1.4484	2.4572	1.0055	4.3844	2.0737	3.9837	2.0786	4.0417	2.1259
C5	2.4351	2.7568	1.4484	3.6495		4.8676	2.0984	3.9014	1.0896	5.7024	1.0882	5.0080	1.0943	5.1799
C6	2.4351	2.7568	3.6495	1.4484	4.8676		3.9014	2.0984	5.7024	1.0896	5.0080	1.0882	5.1799	1.0943
H7	2.0369	3.1166	1.0055	2.4572	2.0984	3.9014		2.2994	2.3546	4.4205	2.9487	4.3315	2.6188	4.4425
H8	2.0369	3.1166	2.4572	1.0055	3.9014	2.0984	2.2994		4.4205	2.3546	4.3315	2.9487	4.4425	2.6188
H9	3.3238	3.8005	2.0737	4.3844	1.0896	5.7024	2.3546	4.4205		6.4575	1.7702	5.9560	1.7814	6.0028
H10	3.3238	3.8005	4.3844	2.0737	5.7024	1.0896	4.4205	2.3546	6.4575		5.9560	1.7702	6.0028	1.7814
H11	2.6617	2.5997	2.0786	3.9837	1.0882	5.0080	2.9487	4.3315	1.7702	5.9560		5.1124	1.7656	5.1118
H12	2.6617	2.5997	3.9837	2.0786	5.0080	1.0882	4.3315	2.9487	5.9560	1.7702	5.1124		5.1118	1.7656
H13	2.8341	2.9500	2.1259	4.0417	1.0943	5.1799	2.6188	4.4425	1.7814	6.0028	1.7656	5.1118		5.6291
H14	2.8341	2.9500	4.0417	2.1259	5.1799	1.0943	4.4425	2.6188	6.0028	1.7814	5.1118	1.7656	5.6291

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	118.993	C1	N3	H7	116.590
C1	N4	C6	118.993	C1	N4	H8	116.590
O2	C1	N3	122.986	O2	C1	N4	122.986
N3	C1	N4	114.029	N3	C5	H9	108.762
N3	C5	H11	109.232	N3	C5	H13	112.716
N4	C6	H10	108.762	N4	C6	H12	109.232
N4	C6	H14	112.716	C5	N3	H7	116.378
C6	N4	H8	116.378	H9	C5	H11	108.753
H9	C5	H13	109.314	H10	C6	H12	108.753
H10	C6	H14	109.314	H11	C5	H13	107.992
H12	C6	H14	107.992

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

using model chemistry: wB97X-D/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	0.295
2	O	-0.413
3	N	-0.310
4	N	-0.310
5	C	-0.264
6	C	-0.264
7	H	0.232
8	H	0.232
9	H	0.118
10	H	0.118
11	H	0.153
12	H	0.153
13	H	0.129
14	H	0.129

	x	y	z
x	6.169	-0.355	0.000
y	-0.355	9.796	0.000
z	0.000	0.000	7.924

<r²>	191.630
(<r²>)^1/2	13.843

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

using model chemistry: wB97X-D/TZVP

States and conformations

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