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	hartrees
Energy at 0K	-303.867726
Energy at 298.15K	-303.877896
HF Energy	-303.867726
Nuclear repulsion energy	249.328570

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3650	3487	37.03
2	A	3161	3019	8.24
3	A	3125	2985	6.45
4	A	3052	2915	4.85
5	A	1806	1724	277.12
6	A	1534	1466	15.23
7	A	1499	1432	0.17
8	A	1480	1414	6.74
9	A	1454	1388	4.44
10	A	1218	1163	0.61
11	A	1193	1140	2.38
12	A	1152	1100	5.57
13	A	943	900	2.00
14	A	536	512	61.77
15	A	429	410	55.79
16	A	228	218	4.41
17	A	197	188	0.00
18	A	112	107	0.03
19	B	3648	3484	12.25
20	B	3160	3019	3.70
21	B	3126	2985	34.27
22	B	3051	2914	86.07
23	B	1575	1505	431.70
24	B	1520	1452	5.21
25	B	1493	1426	65.09
26	B	1457	1391	8.12
27	B	1275	1218	193.69
28	B	1165	1112	21.80
29	B	1153	1101	4.95
30	B	1068	1020	1.29
31	B	788	753	23.35
32	B	739	706	18.57
33	B	485	464	102.48
34	B	327	312	45.45
35	B	130	124	6.99
36	B	117	112	3.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.084
O2	0.000	0.000	1.298
N3	0.000	1.157	-0.665
N4	0.000	-1.157	-0.665
C5	-0.205	2.414	0.029
C6	0.205	-2.414	0.029
H7	-0.396	1.082	-1.587
H8	0.396	-1.082	-1.587
H9	-0.024	3.232	-0.665
H10	0.024	-3.232	-0.665
H11	0.505	2.482	0.848
H12	-0.505	-2.482	0.848
H13	-1.210	2.505	0.445
H14	1.210	-2.505	0.445

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2140	1.3778	1.3778	2.4237	2.4237	2.0299	2.0299	3.3178	3.3178	2.6460	2.6460	2.8057	2.8057
O2	1.2140		2.2781	2.2781	2.7353	2.7353	3.1066	3.1066	3.7815	3.7815	2.5726	2.5726	2.9100	2.9100
N3	1.3778	2.2781		2.3133	1.4508	3.6435	1.0065	2.4538	2.0755	4.3887	2.0743	3.9733	2.1249	4.0133
N4	1.3778	2.2781	2.3133		3.6435	1.4508	2.4538	1.0065	4.3887	2.0755	3.9733	2.0743	4.0133	2.1249
C5	2.4237	2.7353	1.4508	3.6435		4.8461	2.1028	3.8987	1.0875	5.6935	1.0865	4.9739	1.0921	5.1360
C6	2.4237	2.7353	3.6435	1.4508	4.8461		3.8987	2.1028	5.6935	1.0875	4.9739	1.0865	5.1360	1.0921
H7	2.0299	3.1066	1.0065	2.4538	2.1028	3.8987		2.3053	2.3683	4.4318	2.9503	4.3187	2.6109	4.4252
H8	2.0299	3.1066	2.4538	1.0065	3.8987	2.1028	2.3053		4.4318	2.3683	4.3187	2.9503	4.4252	2.6109
H9	3.3178	3.7815	2.0755	4.3887	1.0875	5.6935	2.3683	4.4318		6.4642	1.7704	5.9309	1.7797	5.9728
H10	3.3178	3.7815	4.3887	2.0755	5.6935	1.0875	4.4318	2.3683	6.4642		5.9309	1.7704	5.9728	1.7797
H11	2.6460	2.5726	2.0743	3.9733	1.0865	4.9739	2.9503	4.3187	1.7704	5.9309		5.0662	1.7623	5.0533
H12	2.6460	2.5726	3.9733	2.0743	4.9739	1.0865	4.3187	2.9503	5.9309	1.7704	5.0662		5.0533	1.7623
H13	2.8057	2.9100	2.1249	4.0133	1.0921	5.1360	2.6109	4.4252	1.7797	5.9728	1.7623	5.0533		5.5646
H14	2.8057	2.9100	4.0133	2.1249	5.1360	1.0921	4.4252	2.6109	5.9728	1.7797	5.0533	1.7623	5.5646

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	117.907	C1	N3	H7	115.851
C1	N4	C6	117.907	C1	N4	H8	115.851
O2	C1	N3	122.914	O2	C1	N4	122.914
N3	C1	N4	114.172	N3	C5	H9	108.865
N3	C5	H11	108.828	N3	C5	H13	112.599
N4	C6	H10	108.865	N4	C6	H12	108.828
N4	C6	H14	112.599	C5	N3	H7	116.516
C6	N4	H8	116.516	H9	C5	H11	109.046
H9	C5	H13	109.472	H10	C6	H12	109.046
H10	C6	H14	109.472	H11	C5	H13	107.972
H12	C6	H14	107.972

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

using model chemistry: M06-2X/cc-pVTZ

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	0.341
2	O	-0.411
3	N	-0.265
4	N	-0.265
5	C	-0.228
6	C	-0.228
7	H	0.183
8	H	0.183
9	H	0.101
10	H	0.101
11	H	0.136
12	H	0.136
13	H	0.109
14	H	0.109

	x	y	z
x	6.048	-0.381	0.000
y	-0.381	10.186	0.000
z	0.000	0.000	7.867

<r²>	190.474
(<r²>)^1/2	13.801

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

using model chemistry: M06-2X/cc-pVTZ

States and conformations

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