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	hartrees
Energy at 0K	-303.878936
Energy at 298.15K	-303.888922
HF Energy	-303.878936
Nuclear repulsion energy	247.505755

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3589	3447	9.07
2	A	3176	3050	8.70
3	A	3110	2987	9.75
4	A	3031	2910	3.85
5	A	1800	1729	221.71
6	A	1553	1492	18.68
7	A	1523	1463	0.17
8	A	1499	1439	6.64
9	A	1467	1409	8.34
10	A	1205	1157	0.03
11	A	1188	1141	1.86
12	A	1154	1108	6.89
13	A	930	893	1.22
14	A	538	517	63.94
15	A	433	416	45.49
16	A	227	218	2.92
17	A	186	179	0.03
18	A	85	81	0.24
19	B	3585	3443	7.37
20	B	3176	3049	3.53
21	B	3110	2987	64.35
22	B	3029	2909	134.01
23	B	1583	1520	283.65
24	B	1534	1473	16.43
25	B	1514	1454	112.74
26	B	1470	1412	10.37
27	B	1268	1218	249.99
28	B	1166	1120	26.37
29	B	1151	1105	14.81
30	B	1053	1011	1.42
31	B	758	728	22.74
32	B	734	705	28.97
33	B	507	486	124.75
34	B	328	315	45.11
35	B	123	118	8.98
36	B	88	84	0.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.101
O2	0.000	0.000	1.326
N3	0.000	1.162	-0.659
N4	0.000	-1.162	-0.659
C5	-0.232	2.435	0.007
C6	0.232	-2.435	0.007
H7	-0.381	1.080	-1.593
H8	0.381	-1.080	-1.593
H9	0.128	3.247	-0.632
H10	-0.128	-3.247	-0.632
H11	0.328	2.439	0.943
H12	-0.328	-2.439	0.943
H13	-1.292	2.609	0.245
H14	1.292	-2.609	0.245

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2250	1.3879	1.3879	2.4477	2.4477	2.0441	2.0441	3.3309	3.3309	2.6011	2.6011	2.9147	2.9147
O2	1.2250		2.2994	2.2994	2.7787	2.7787	3.1350	3.1350	3.7934	3.7934	2.4906	2.4906	3.1054	3.1054
N3	1.3879	2.2994		2.3236	1.4553	3.6651	1.0122	2.4580	2.0892	4.4106	2.0745	3.9545	2.1397	4.0869
N4	1.3879	2.2994	2.3236		3.6651	1.4553	2.4580	1.0122	4.4106	2.0892	3.9545	2.0745	4.0869	2.1397
C5	2.4477	2.7787	1.4553	3.6651		4.8918	2.1020	3.9099	1.0941	5.7185	1.0905	4.9638	1.0994	5.2743
C6	2.4477	2.7787	3.6651	1.4553	4.8918		3.9099	2.1020	5.7185	1.0941	4.9638	1.0905	5.2743	1.0994
H7	2.0441	3.1350	1.0122	2.4580	2.1020	3.9099		2.2899	2.4247	4.4392	2.9630	4.3374	2.5580	4.4474
H8	2.0441	3.1350	2.4580	1.0122	3.9099	2.1020	2.2899		4.4392	2.4247	4.3374	2.9630	4.4474	2.5580
H9	3.3309	3.7934	2.0892	4.4106	1.0941	5.7185	2.4247	4.4392		6.4987	1.7809	5.9175	1.7858	6.0343
H10	3.3309	3.7934	4.4106	2.0892	5.7185	1.0941	4.4392	2.4247	6.4987		5.9175	1.7809	6.0343	1.7858
H11	2.6011	2.4906	2.0745	3.9545	1.0905	4.9638	2.9630	4.3374	1.7809	5.9175		4.9220	1.7717	5.1864
H12	2.6011	2.4906	3.9545	2.0745	4.9638	1.0905	4.3374	2.9630	5.9175	1.7809	4.9220		5.1864	1.7717
H13	2.9147	3.1054	2.1397	4.0869	1.0994	5.2743	2.5580	4.4474	1.7858	6.0343	1.7717	5.1864		5.8223
H14	2.9147	3.1054	4.0869	2.1397	5.2743	1.0994	4.4474	2.5580	6.0343	1.7858	5.1864	1.7717	5.8223

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	118.817	C1	N3	H7	115.908
C1	N4	C6	118.817	C1	N4	H8	115.908
O2	C1	N3	123.166	O2	C1	N4	123.166
N3	C1	N4	113.667	N3	C5	H9	109.246
N3	C5	H11	108.294	N3	C5	H13	113.025
N4	C6	H10	109.246	N4	C6	H12	108.294
N4	C6	H14	113.025	C5	N3	H7	115.659
C6	N4	H8	115.659	H9	C5	H11	109.215
H9	C5	H13	109.005	H10	C6	H12	109.215
H10	C6	H14	109.005	H11	C5	H13	107.991
H12	C6	H14	107.991

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

using model chemistry: B3LYP/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	0.750
2	O	-0.535
3	N	-0.614
4	N	-0.614
5	C	-0.299
6	C	-0.299
7	H	0.313
8	H	0.313
9	H	0.147
10	H	0.147
11	H	0.194
12	H	0.194
13	H	0.151
14	H	0.151

	x	y	z
x	4.965	-0.456	0.000
y	-0.456	9.399	0.000
z	0.000	0.000	7.085

<r²>	193.112
(<r²>)^1/2	13.896

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

using model chemistry: B3LYP/6-31G*

States and conformations

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