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	hartrees
Energy at 0K	-303.794751
Energy at 298.15K	-303.804552
HF Energy	-303.794751
Nuclear repulsion energy	244.890302

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3497	3478	9.38
2	A	3078	3061	11.69
3	A	3026	3010	8.08
4	A	2944	2928	7.83
5	A	1681	1672	253.02
6	A	1488	1480	16.23
7	A	1457	1449	1.02
8	A	1430	1422	6.27
9	A	1411	1404	12.64
10	A	1156	1150	0.31
11	A	1131	1125	1.06
12	A	1106	1101	7.09
13	A	886	882	1.79
14	A	504	501	50.01
15	A	402	399	50.17
16	A	214	213	4.82
17	A	172	171	0.13
18	A	92	92	0.23
19	B	3491	3473	5.76
20	B	3077	3061	4.11
21	B	3026	3010	56.04
22	B	2943	2927	139.73
23	B	1504	1496	243.61
24	B	1471	1463	15.39
25	B	1446	1438	103.24
26	B	1413	1406	16.81
27	B	1211	1205	247.53
28	B	1120	1114	43.54
29	B	1106	1100	1.27
30	B	992	987	1.53
31	B	722	718	6.15
32	B	697	694	26.00
33	B	470	467	122.39
34	B	307	305	40.59
35	B	118	118	10.53
36	B	105	104	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.098
O2	0.000	0.000	1.340
N3	0.000	1.176	-0.663
N4	0.000	-1.176	-0.663
C5	-0.224	2.465	0.009
C6	0.224	-2.465	0.009
H7	-0.369	1.101	-1.611
H8	0.369	-1.101	-1.611
H9	0.045	3.275	-0.685
H10	-0.045	-3.275	-0.685
H11	0.422	2.520	0.894
H12	-0.422	-2.520	0.894
H13	-1.271	2.599	0.339
H14	1.271	-2.599	0.339

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2421	1.4001	1.4001	2.4770	2.4770	2.0657	2.0657	3.3677	3.3677	2.6766	2.6766	2.9034	2.9034
O2	1.2421		2.3222	2.3222	2.8105	2.8105	3.1707	3.1707	3.8507	3.8507	2.5937	2.5937	3.0616	3.0616
N3	1.4001	2.3222		2.3512	1.4712	3.7090	1.0198	2.4938	2.1002	4.4511	2.1003	4.0327	2.1554	4.1070
N4	1.4001	2.3222	2.3512		3.7090	1.4712	2.4938	1.0198	4.4511	2.1002	4.0327	2.1003	4.1070	2.1554
C5	2.4770	2.8105	1.4712	3.7090		4.9507	2.1220	3.9617	1.1000	5.7849	1.0977	5.0673	1.1057	5.2908
C6	2.4770	2.8105	3.7090	1.4712	4.9507		3.9617	2.1220	5.7849	1.1000	5.0673	1.0977	5.2908	1.1057
H7	2.0657	3.1707	1.0198	2.4938	2.1220	3.9617		2.3233	2.3987	4.4851	2.9856	4.4038	2.6184	4.4927
H8	2.0657	3.1707	2.4938	1.0198	3.9617	2.1220	2.3233		4.4851	2.3987	4.4038	2.9856	4.4927	2.6184
H9	3.3677	3.8507	2.1002	4.4511	1.1000	5.7849	2.3987	4.4851		6.5511	1.7907	6.0249	1.7992	6.0877
H10	3.3677	3.8507	4.4511	2.1002	5.7849	1.1000	4.4851	2.3987	6.5511		6.0249	1.7907	6.0877	1.7992
H11	2.6766	2.5937	2.1003	4.0327	1.0977	5.0673	2.9856	4.4038	1.7907	6.0249		5.1105	1.7835	5.2190
H12	2.6766	2.5937	4.0327	2.1003	5.0673	1.0977	4.4038	2.9856	6.0249	1.7907	5.1105		5.2190	1.7835
H13	2.9034	3.0616	2.1554	4.1070	1.1057	5.2908	2.6184	4.4927	1.7992	6.0877	1.7835	5.2190		5.7867
H14	2.9034	3.0616	4.1070	2.1554	5.2908	1.1057	4.4927	2.6184	6.0877	1.7992	5.2190	1.7835	5.7867

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	119.207	C1	N3	H7	116.332
C1	N4	C6	119.207	C1	N4	H8	116.332
O2	C1	N3	122.898	O2	C1	N4	122.898
N3	C1	N4	114.203	N3	C5	H9	108.675
N3	C5	H11	108.817	N3	C5	H13	112.759
N4	C6	H10	108.675	N4	C6	H12	108.817
N4	C6	H14	112.759	C5	N3	H7	115.645
C6	N4	H8	115.645	H9	C5	H11	109.138
H9	C5	H13	109.316	H10	C6	H12	109.138
H10	C6	H14	109.316	H11	C5	H13	108.080
H12	C6	H14	108.080

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

using model chemistry: BLYP/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	0.442
2	O	-0.563
3	N	-0.380
4	N	-0.380
5	C	-0.289
6	C	-0.289
7	H	0.269
8	H	0.269
9	H	0.135
10	H	0.135
11	H	0.178
12	H	0.178
13	H	0.147
14	H	0.147

	x	y	z
x	6.726	-0.524	0.000
y	-0.524	11.361	0.000
z	0.000	0.000	8.814

<r²>	197.890
(<r²>)^1/2	14.067

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

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

States and conformations

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