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	hartrees
Energy at 0K	-303.853611
Energy at 298.15K	-303.863564
HF Energy	-303.853611
Nuclear repulsion energy	248.445885

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3636	3502	19.06
2	A	3158	3042	4.16
3	A	3091	2977	6.60
4	A	3016	2904	0.73
5	A	1794	1728	262.36
6	A	1533	1476	29.61
7	A	1493	1438	0.03
8	A	1483	1428	2.02
9	A	1434	1381	17.66
10	A	1204	1159	0.63
11	A	1182	1138	4.06
12	A	1143	1101	5.80
13	A	930	896	3.86
14	A	519	500	27.64
15	A	397	382	55.21
16	A	232	223	2.40
17	A	176	170	0.00
18	A	77	74	0.72
19	B	3631	3497	9.15
20	B	3158	3042	1.02
21	B	3091	2977	69.88
22	B	3014	2903	148.21
23	B	1580	1522	364.60
24	B	1503	1448	18.29
25	B	1486	1431	82.85
26	B	1440	1387	5.16
27	B	1255	1209	247.36
28	B	1153	1110	8.56
29	B	1139	1097	22.29
30	B	1061	1022	0.69
31	B	769	741	12.09
32	B	724	697	19.06
33	B	495	477	135.79
34	B	338	326	50.15
35	B	123	118	10.59
36	B	84	81	1.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.106
O2	0.000	0.000	1.325
N3	0.000	1.155	-0.649
N4	0.000	-1.155	-0.649
C5	-0.197	2.435	-0.002
C6	0.197	-2.435	-0.002
H7	-0.326	1.075	-1.599
H8	0.326	-1.075	-1.599
H9	0.334	3.217	-0.550
H10	-0.334	-3.217	-0.550
H11	0.212	2.365	1.006
H12	-0.212	-2.365	1.006
H13	-1.256	2.712	0.080
H14	1.256	-2.712	0.080

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2181	1.3804	1.3804	2.4453	2.4453	2.0428	2.0428	3.3004	3.3004	2.5394	2.5394	2.9887	2.9887
O2	1.2181		2.2869	2.2869	2.7797	2.7797	3.1325	3.1325	3.7384	3.7384	2.3963	2.3963	3.2373	3.2373
N3	1.3804	2.2869		2.3103	1.4478	3.6534	1.0079	2.4464	2.0911	4.3861	2.0610	3.8959	2.1290	4.1309
N4	1.3804	2.2869	2.3103		3.6534	1.4478	2.4464	1.0079	4.3861	2.0911	3.8959	2.0610	4.1309	2.1290
C5	2.4453	2.7797	1.4478	3.6534		4.8859	2.1019	3.8923	1.0928	5.6803	1.0891	4.9050	1.0974	5.3487
C6	2.4453	2.7797	3.6534	1.4478	4.8859		3.8923	2.1019	5.6803	1.0928	4.9050	1.0891	5.3487	1.0974
H7	2.0428	3.1325	1.0079	2.4464	2.1019	3.8923		2.2476	2.4746	4.4189	2.9563	4.3173	2.5227	4.4349
H8	2.0428	3.1325	2.4464	1.0079	3.8923	2.1019	2.2476		4.4189	2.4746	4.3173	2.9563	4.4349	2.5227
H9	3.3004	3.7384	2.0911	4.3861	1.0928	5.6803	2.4746	4.4189		6.4688	1.7777	5.8209	1.7828	6.0334
H10	3.3004	3.7384	4.3861	2.0911	5.6803	1.0928	4.4189	2.4746	6.4688		5.8209	1.7777	6.0334	1.7828
H11	2.5394	2.3963	2.0610	3.8959	1.0891	4.9050	2.9563	4.3173	1.7777	5.8209		4.7499	1.7690	5.2657
H12	2.5394	2.3963	3.8959	2.0610	4.9050	1.0891	4.3173	2.9563	5.8209	1.7777	4.7499		5.2657	1.7690
H13	2.9887	3.2373	2.1290	4.1309	1.0974	5.3487	2.5227	4.4349	1.7828	6.0334	1.7690	5.2657		5.9772
H14	2.9887	3.2373	4.1309	2.1290	5.3487	1.0974	4.4349	2.5227	6.0334	1.7828	5.2657	1.7690	5.9772

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	119.667	C1	N3	H7	116.738
C1	N4	C6	119.667	C1	N4	H8	116.738
O2	C1	N3	123.190	O2	C1	N4	123.190
N3	C1	N4	113.620	N3	C5	H9	110.007
N3	C5	H11	107.827	N3	C5	H13	112.817
N4	C6	H10	110.007	N4	C6	H12	107.827
N4	C6	H14	112.817	C5	N3	H7	116.592
C6	N4	H8	116.592	H9	C5	H11	109.124
H9	C5	H13	108.982	H10	C6	H12	109.124
H10	C6	H14	108.982	H11	C5	H13	108.003
H12	C6	H14	108.003

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

using model chemistry: B3PW91/6-311G**

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	0.559
2	O	-0.426
3	N	-0.469
4	N	-0.469
5	C	-0.208
6	C	-0.208
7	H	0.215
8	H	0.215
9	H	0.120
10	H	0.120
11	H	0.156
12	H	0.156
13	H	0.120
14	H	0.120

	x	y	z
x	5.512	-0.417	0.000
y	-0.417	10.016	0.000
z	0.000	0.000	7.377

<r²>	192.395
(<r²>)^1/2	13.871

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

using model chemistry: B3PW91/6-311G**

States and conformations

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