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	hartrees
Energy at 0K	-303.686474
Energy at 298.15K	-303.696545
Nuclear repulsion energy	239.842824

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3662	3634	23.99
2	A	3547	3520	19.96
3	A	3522	3495	15.09
4	A	3058	3034	30.62
5	A	3048	3024	40.45
6	A	2976	2953	23.20
7	A	2931	2909	52.05
8	A	2910	2888	48.32
9	A	1673	1660	323.58
10	A	1614	1602	159.32
11	A	1538	1526	8.54
12	A	1513	1501	11.40
13	A	1503	1492	7.25
14	A	1439	1428	25.96
15	A	1420	1409	11.93
16	A	1391	1381	284.87
17	A	1353	1343	37.92
18	A	1282	1272	0.23
19	A	1165	1157	15.44
20	A	1165	1156	1.59
21	A	1078	1070	17.84
22	A	1032	1025	15.41
23	A	968	961	0.44
24	A	876	869	1.73
25	A	836	830	1.10
26	A	724	719	80.82
27	A	550	545	7.67
28	A	539	535	141.46
29	A	519	515	13.73
30	A	451	448	1.65
31	A	354	351	0.01
32	A	337	334	239.30
33	A	253	251	1.27
34	A	191	190	5.43
35	A	83	83	3.01
36	A	44	43	2.08

Atom	x (Å)	y (Å)	z (Å)
C1	2.667	-0.237	0.000
H2	2.766	-0.874	-0.895
H3	3.501	0.483	0.000
H4	2.766	-0.875	0.896
C5	1.313	0.503	-0.000
H6	1.253	1.158	0.893
H7	1.253	1.158	-0.893
N8	0.196	-0.461	-0.000
H9	0.405	-1.456	-0.001
N10	-1.497	1.186	-0.000
H11	-2.485	1.413	0.001
H12	-0.819	1.941	-0.000
C13	-1.168	-0.168	-0.000
O14	-2.050	-1.076	0.000

	C1	H2	H3	H4	C5	H6	H7	N8	H9	N10	H11	H12	C13	O14
C1		1.1035	1.1020	1.1035	1.5431	2.1783	2.1783	2.4817	2.5695	4.4008	5.4099	4.1107	3.8358	4.7915
H2	1.1035		1.7846	1.7908	2.1933	3.1018	2.5341	2.7534	2.5913	4.8193	5.7976	4.6457	4.0965	4.9035
H3	1.1020	1.7846		1.7846	2.1879	2.5113	2.5112	3.4375	3.6531	5.0472	6.0576	4.5594	4.7142	5.7662
H4	1.1035	1.7908	1.7846		2.1934	2.5343	3.1018	2.7535	2.5915	4.8191	5.7972	4.6457	4.0962	4.9031
C5	1.5431	2.1933	2.1879	2.1934		1.1094	1.1094	1.4757	2.1592	2.8921	3.9055	2.5717	2.5704	3.7158
H6	2.1783	3.1018	2.5113	2.5343	1.1094		1.7863	2.1301	2.8900	2.8915	3.8511	2.3883	2.9013	4.0868
H7	2.1783	2.5341	2.5112	3.1018	1.1094	1.7863		2.1301	2.8898	2.8919	3.8520	2.3884	2.9018	4.0874
N8	2.4817	2.7534	3.4375	2.7535	1.4757	2.1301	2.1301		1.0171	2.3617	3.2706	2.6069	1.3947	2.3287
H9	2.5695	2.5913	3.6531	2.5915	2.1592	2.8900	2.8898	1.0171		3.2557	4.0724	3.6105	2.0331	2.4845
N10	4.4008	4.8193	5.0472	4.8191	2.8921	2.8915	2.8919	2.3617	3.2557		1.0135	1.0140	1.3938	2.3294
H11	5.4099	5.7976	6.0576	5.7972	3.9055	3.8511	3.8520	3.2706	4.0724	1.0135		1.7470	2.0578	2.5274
H12	4.1107	4.6457	4.5594	4.6457	2.5717	2.3883	2.3884	2.6069	3.6105	1.0140	1.7470		2.1373	3.2585
C13	3.8358	4.0965	4.7142	4.0962	2.5704	2.9013	2.9018	1.3947	2.0331	1.3938	2.0578	2.1373		1.2663
O14	4.7915	4.9035	5.7662	4.9031	3.7158	4.0868	4.0874	2.3287	2.4845	2.3294	2.5274	3.2585	1.2663

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.326	C1	C5	H7	109.320
C1	C5	N8	110.562	H2	C1	H3	108.036
H2	C1	H4	108.473	H2	C1	C5	110.844
H3	C1	H4	108.036	H3	C1	C5	110.504
H4	C1	C5	110.847	C5	N8	H9	118.887
C5	N8	C13	127.115	H6	C5	H7	107.234
H6	C5	N8	110.165	H7	C5	N8	110.167
N8	C13	N10	115.765	N8	C13	O14	122.052
H9	N8	C13	113.997	N10	C13	O14	122.182
H11	N10	H12	118.999	H11	N10	C13	116.598
H12	N10	C13	124.403

All results from a given calculation for NH₂CONHC₂H₅ (Urea, ethyl-)

using model chemistry: BLYP/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	-0.397
2	H	0.139
3	H	0.134
4	H	0.139
5	C	-0.054
6	H	0.127
7	H	0.127
8	N	-0.570
9	H	0.301
10	N	-0.678
11	H	0.311
12	H	0.292
13	C	0.579
14	O	-0.450

	x	y	z	Total
	3.527	3.052	0.001	4.664
CHELPG
AIM
ESP

<r²>	209.885
(<r²>)^1/2	14.487

All results from a given calculation for NH2CONHC2H5 (Urea, ethyl-)

using model chemistry: BLYP/6-31G

States and conformations

All results from a given calculation for NH₂CONHC₂H₅ (Urea, ethyl-)