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	hartrees
Energy at 0K	-303.356007
Energy at 298.15K	-303.365836
HF Energy	-303.148665
Nuclear repulsion energy	245.566722

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3665	3665	17.13
2	A	3193	3193	0.95
3	A	3119	3119	0.02
4	A	3060	3060	1.79
5	A	1703	1703	149.26
6	A	1590	1590	40.91
7	A	1568	1568	0.00
8	A	1542	1542	12.17
9	A	1492	1492	59.61
10	A	1209	1209	0.75
11	A	1199	1199	17.24
12	A	1190	1190	0.00
13	A	925	925	6.09
14	A	505	505	1.24
15	A	284	284	0.03
16	A	241	241	1.73
17	A	163	163	0.00
18	A	59	59	0.00
19	B	3657	3657	8.37
20	B	3193	3193	0.36
21	B	3119	3119	98.18
22	B	3059	3059	147.33
23	B	1620	1620	266.55
24	B	1569	1569	18.20
25	B	1557	1557	179.69
26	B	1502	1502	5.12
27	B	1299	1299	292.67
28	B	1196	1196	3.03
29	B	1186	1186	45.31
30	B	1053	1053	1.66
31	B	734	734	39.02
32	B	703	703	4.47
33	B	532	532	327.57
34	B	368	368	30.62
35	B	125	125	16.34
36	B	89	89	0.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.096
O2	0.000	0.000	1.358
N3	0.000	1.166	-0.649
N4	0.000	-1.166	-0.649
C5	0.004	2.479	-0.007
C6	-0.004	-2.479	-0.007
H7	-0.006	1.122	-1.656
H8	0.006	-1.122	-1.656
H9	0.890	3.058	-0.291
H10	-0.890	-3.058	-0.291
H11	0.022	2.308	1.070
H12	-0.022	-2.308	1.070
H13	-0.894	3.052	-0.262
H14	0.894	-3.052	-0.262

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2616	1.3842	1.3842	2.4808	2.4808	2.0806	2.0806	3.2084	3.2084	2.5052	2.5052	3.2002	3.2002
O2	1.2616		2.3213	2.3213	2.8295	2.8295	3.2159	3.2159	3.5863	3.5863	2.3260	2.3260	3.5688	3.5688
N3	1.3842	2.3213		2.3328	1.4610	3.7012	1.0078	2.5001	2.1210	4.3321	2.0638	3.8765	2.1223	4.3293
N4	1.3842	2.3213	2.3328		3.7012	1.4610	2.5001	1.0078	4.3321	2.1210	3.8765	2.0638	4.3293	2.1223
C5	2.4808	2.8295	1.4610	3.7012		4.9573	2.1354	3.9603	1.0954	5.6157	1.0906	4.9064	1.0955	5.6074
C6	2.4808	2.8295	3.7012	1.4610	4.9573		3.9603	2.1354	5.6157	1.0954	4.9064	1.0906	5.6074	1.0955
H7	2.0806	3.2159	1.0078	2.5001	2.1354	3.9603		2.2440	2.5327	4.4854	2.9730	4.3814	2.5410	4.4917
H8	2.0806	3.2159	2.5001	1.0078	3.9603	2.1354	2.2440		4.4854	2.5327	4.3814	2.9730	4.4917	2.5410
H9	3.2084	3.5863	2.1210	4.3321	1.0954	5.6157	2.5327	4.4854		6.3699	1.7797	5.6106	1.7835	6.1102
H10	3.2084	3.5863	4.3321	2.1210	5.6157	1.0954	4.4854	2.5327	6.3699		5.6106	1.7797	6.1102	1.7835
H11	2.5052	2.3260	2.0638	3.8765	1.0906	4.9064	2.9730	4.3814	1.7797	5.6106		4.6163	1.7792	5.5914
H12	2.5052	2.3260	3.8765	2.0638	4.9064	1.0906	4.3814	2.9730	5.6106	1.7797	4.6163		5.5914	1.7792
H13	3.2002	3.5688	2.1223	4.3293	1.0955	5.6074	2.5410	4.4917	1.7835	6.1102	1.7792	5.5914		6.3602
H14	3.2002	3.5688	4.3293	2.1223	5.6074	1.0955	4.4917	2.5410	6.1102	1.7835	5.5914	1.7792	6.3602

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	121.346	C1	N3	H7	120.053
C1	N4	C6	121.346	C1	N4	H8	120.053
O2	C1	N3	122.578	O2	C1	N4	122.578
N3	C1	N4	114.843	N3	C5	H9	111.332
N3	C5	H11	107.074	N3	C5	H13	111.429
N4	C6	H10	111.332	N4	C6	H12	107.074
N4	C6	H14	111.429	C5	N3	H7	118.601
C6	N4	H8	118.601	H9	C5	H11	109.009
H9	C5	H13	108.982	H10	C6	H12	109.009
H10	C6	H14	108.982	H11	C5	H13	108.947
H12	C6	H14	108.947

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

using model chemistry: B2PLYP/6-31G

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	0.763
2	O	-0.510
3	N	-0.701
4	N	-0.701
5	C	-0.231
6	C	-0.231
7	H	0.310
8	H	0.310
9	H	0.144
10	H	0.144
11	H	0.207
12	H	0.207
13	H	0.145
14	H	0.145

	x	y	z
x	4.504	0.001	0.000
y	0.001	9.495	0.000
z	0.000	0.000	6.955

<r²>	197.159
(<r²>)^1/2	14.041

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

using model chemistry: B2PLYP/6-31G

States and conformations

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