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	hartrees
Energy at 0K	-57.598731
Energy at 298.15K	-57.608840
HF Energy	-57.598731
Nuclear repulsion energy	138.264758

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3626	3626	11.68
2	A	3164	3164	23.44
3	A	3117	3117	15.46
4	A	3037	3037	8.71
5	A	1775	1775	282.28
6	A	1541	1541	19.58
7	A	1508	1508	0.22
8	A	1491	1491	8.77
9	A	1467	1467	3.42
10	A	1213	1213	0.23
11	A	1183	1183	1.84
12	A	1147	1147	7.39
13	A	930	930	1.14
14	A	550	550	104.36
15	A	432	432	51.40
16	A	229	229	4.31
17	A	191	191	0.10
18	A	111	111	0.36
19	B	3624	3624	7.18
20	B	3164	3164	13.49
21	B	3117	3117	79.29
22	B	3035	3035	146.71
23	B	1571	1571	380.07
24	B	1522	1522	11.26
25	B	1502	1502	80.38
26	B	1474	1474	7.32
27	B	1264	1264	231.59
28	B	1164	1164	27.49
29	B	1148	1148	3.49
30	B	1055	1055	1.50
31	B	765	765	37.41
32	B	729	729	13.89
33	B	484	484	115.26
34	B	318	318	46.34
35	B	126	126	8.70
36	B	123	123	0.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.093
O2	0.000	0.000	1.319
N3	0.000	1.166	-0.673
N4	0.000	-1.166	-0.673
C5	-0.214	2.438	0.022
C6	0.214	-2.438	0.022
H7	-0.447	1.084	-1.577
H8	0.447	-1.084	-1.577
H9	-0.031	3.255	-0.683
H10	0.031	-3.255	-0.683
H11	0.497	2.515	0.847
H12	-0.497	-2.515	0.847
H13	-1.227	2.531	0.436
H14	1.227	-2.531	0.436

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2258	1.3946	1.3946	2.4488	2.4488	2.0405	2.0405	3.3465	3.3465	2.6725	2.6725	2.8333	2.8333
O2	1.2258		2.3074	2.3074	2.7701	2.7701	3.1242	3.1242	3.8215	3.8215	2.6072	2.6072	2.9480	2.9480
N3	1.3946	2.3074		2.3315	1.4655	3.6767	1.0124	2.4654	2.0897	4.4210	2.0919	4.0132	2.1440	4.0494
N4	1.3946	2.3074	2.3315		3.6767	1.4655	2.4654	1.0124	4.4210	2.0897	4.0132	2.0919	4.0494	2.1440
C5	2.4488	2.7701	1.4655	3.6767		4.8956	2.1089	3.9242	1.0942	5.7423	1.0914	5.0300	1.0985	5.1903
C6	2.4488	2.7701	3.6767	1.4655	4.8956		3.9242	2.1089	5.7423	1.0942	5.0300	1.0914	5.1903	1.0985
H7	2.0405	3.1242	1.0124	2.4654	2.1089	3.9242		2.3444	2.3850	4.4557	2.9692	4.3393	2.5988	4.4629
H8	2.0405	3.1242	2.4654	1.0124	3.9242	2.1089	2.3444		4.4557	2.3850	4.3393	2.9692	4.4629	2.5988
H9	3.3465	3.8215	2.0897	4.4210	1.0942	5.7423	2.3850	4.4557		6.5106	1.7793	5.9880	1.7907	6.0258
H10	3.3465	3.8215	4.4210	2.0897	5.7423	1.0942	4.4557	2.3850	6.5106		5.9880	1.7793	6.0258	1.7907
H11	2.6725	2.6072	2.0919	4.0132	1.0914	5.0300	2.9692	4.3393	1.7793	5.9880		5.1281	1.7728	5.1151
H12	2.6725	2.6072	4.0132	2.0919	5.0300	1.0914	4.3393	2.9692	5.9880	1.7793	5.1281		5.1151	1.7728
H13	2.8333	2.9480	2.1440	4.0494	1.0985	5.1903	2.5988	4.4629	1.7907	6.0258	1.7728	5.1151		5.6251
H14	2.8333	2.9480	4.0494	2.1440	5.1903	1.0985	4.4629	2.5988	6.0258	1.7907	5.1151	1.7728	5.6251

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	117.762	C1	N3	H7	115.003
C1	N4	C6	117.762	C1	N4	H8	115.003
O2	C1	N3	123.291	O2	C1	N4	123.291
N3	C1	N4	113.418	N3	C5	H9	108.573
N3	C5	H11	108.919	N3	C5	H13	112.696
N4	C6	H10	108.573	N4	C6	H12	108.919
N4	C6	H14	112.696	C5	N3	H7	115.438
C6	N4	H8	115.438	H9	C5	H11	108.994
H9	C5	H13	109.500	H10	C6	H12	108.994
H10	C6	H14	109.500	H11	C5	H13	108.100
H12	C6	H14	108.100

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

using model chemistry: wB97X-D/CEP-121G*

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	0.170
2	O	-0.384
3	N	-0.330
4	N	-0.330
5	C	-0.469
6	C	-0.469
7	H	0.331
8	H	0.331
9	H	0.179
10	H	0.179
11	H	0.214
12	H	0.214
13	H	0.183
14	H	0.183

	x	y	z
x	5.904	-0.383	0.000
y	-0.383	9.567	0.000
z	0.000	0.000	7.665

<r²>	158.831
(<r²>)^1/2	12.603

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

using model chemistry: wB97X-D/CEP-121G*

States and conformations

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