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	hartrees
Energy at 0K	-303.597459
Energy at 298.15K	-303.607554
HF Energy	-303.284068
Nuclear repulsion energy	247.624074

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3650	3477	25.85
2	A	3203	3050	10.49
3	A	3155	3005	9.24
4	A	3071	2925	6.27
5	A	1761	1677	279.47
6	A	1550	1476	15.94
7	A	1518	1446	0.78
8	A	1496	1425	8.27
9	A	1473	1403	8.31
10	A	1213	1156	0.05
11	A	1188	1131	1.50
12	A	1156	1101	7.36
13	A	929	885	1.77
14	A	537	511	71.63
15	A	427	407	53.56
16	A	224	213	4.82
17	A	185	177	0.20
18	A	110	104	0.34
19	B	3647	3473	10.32
20	B	3203	3050	5.30
21	B	3155	3005	46.54
22	B	3071	2924	113.44
23	B	1579	1503	363.20
24	B	1535	1462	10.05
25	B	1511	1439	76.50
26	B	1477	1406	11.57
27	B	1279	1218	219.00
28	B	1171	1115	28.79
29	B	1157	1102	3.77
30	B	1050	1000	1.71
31	B	759	723	18.55
32	B	730	695	25.83
33	B	494	470	125.51
34	B	319	304	42.11
35	B	126	120	6.52
36	B	122	116	3.87

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.088
O2	0.000	0.000	1.319
N3	0.000	1.163	-0.664
N4	0.000	-1.163	-0.664
C5	-0.218	2.432	0.019
C6	0.218	-2.432	0.019
H7	-0.394	1.088	-1.591
H8	0.394	-1.088	-1.591
H9	0.002	3.242	-0.676
H10	-0.002	-3.242	-0.676
H11	0.461	2.496	0.867
H12	-0.461	-2.496	0.867
H13	-1.241	2.540	0.392
H14	1.241	-2.540	0.392

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2312	1.3852	1.3852	2.4431	2.4431	2.0391	2.0391	3.3313	3.3313	2.6551	2.6551	2.8428	2.8428
O2	1.2312		2.2992	2.2992	2.7666	2.7666	3.1316	3.1316	3.8071	3.8071	2.5785	2.5785	2.9747	2.9747
N3	1.3852	2.2992		2.3265	1.4577	3.6664	1.0097	2.4666	2.0793	4.4057	2.0814	3.9933	2.1329	4.0454
N4	1.3852	2.2992	2.3265		3.6664	1.4577	2.4666	1.0097	4.4057	2.0793	3.9933	2.0814	4.0454	2.1329
C5	2.4431	2.7666	1.4577	3.6664		4.8842	2.1044	3.9194	1.0897	5.7214	1.0877	5.0068	1.0944	5.1948
C6	2.4431	2.7666	3.6664	1.4577	4.8842		3.9194	2.1044	5.7214	1.0897	5.0068	1.0877	5.1948	1.0944
H7	2.0391	3.1316	1.0097	2.4666	2.1044	3.9194		2.3153	2.3735	4.4438	2.9582	4.3464	2.5988	4.4460
H8	2.0391	3.1316	2.4666	1.0097	3.9194	2.1044	2.3153		4.4438	2.3735	4.3464	2.9582	4.4460	2.5988
H9	3.3313	3.8071	2.0793	4.4057	1.0897	5.7214	2.3735	4.4438		6.4850	1.7739	5.9603	1.7832	6.0089
H10	3.3313	3.8071	4.4057	2.0793	5.7214	1.0897	4.4438	2.3735	6.4850		5.9603	1.7739	6.0089	1.7832
H11	2.6551	2.5785	2.0814	3.9933	1.0877	5.0068	2.9582	4.3464	1.7739	5.9603		5.0768	1.7676	5.1177
H12	2.6551	2.5785	3.9933	2.0814	5.0068	1.0877	4.3464	2.9582	5.9603	1.7739	5.0768		5.1177	1.7676
H13	2.8428	2.9747	2.1329	4.0454	1.0944	5.1948	2.5988	4.4460	1.7832	6.0089	1.7676	5.1177		5.6530
H14	2.8428	2.9747	4.0454	2.1329	5.1948	1.0944	4.4460	2.5988	6.0089	1.7832	5.1177	1.7676	5.6530

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	118.473	C1	N3	H7	115.854
C1	N4	C6	118.473	C1	N4	H8	115.854
O2	C1	N3	122.883	O2	C1	N4	122.883
N3	C1	N4	114.235	N3	C5	H9	108.558
N3	C5	H11	108.843	N3	C5	H13	112.611
N4	C6	H10	108.558	N4	C6	H12	108.843
N4	C6	H14	112.611	C5	N3	H7	115.868
C6	N4	H8	115.868	H9	C5	H11	109.114
H9	C5	H13	109.456	H10	C6	H12	109.114
H10	C6	H14	109.456	H11	C5	H13	108.205
H12	C6	H14	108.205

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

using model chemistry: B2PLYP/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	0.471
2	O	-0.573
3	N	-0.449
4	N	-0.449
5	C	-0.243
6	C	-0.243
7	H	0.288
8	H	0.288
9	H	0.134
10	H	0.134
11	H	0.174
12	H	0.174
13	H	0.146
14	H	0.146

	x	y	z
x	6.321	-0.398	0.000
y	-0.398	10.164	0.000
z	0.000	0.000	8.278

<r²>	193.404
(<r²>)^1/2	13.907

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

using model chemistry: B2PLYP/6-31+G**

States and conformations

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