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	hartrees
Energy at 0K	-303.884322
Energy at 298.15K	-303.894758
Nuclear repulsion energy	243.340166

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3678	3523	24.52
2	A	3605	3453	22.34
3	A	3565	3415	15.27
4	A	3135	3003	25.08
5	A	3121	2990	33.99
6	A	3054	2926	20.93
7	A	3037	2909	36.70
8	A	3012	2886	41.63
9	A	1820	1744	434.55
10	A	1657	1587	139.57
11	A	1558	1493	3.05
12	A	1533	1468	4.80
13	A	1524	1460	6.21
14	A	1477	1415	15.07
15	A	1444	1384	41.17
16	A	1438	1378	230.85
17	A	1380	1322	32.55
18	A	1315	1260	6.13
19	A	1207	1156	17.66
20	A	1177	1127	1.99
21	A	1139	1091	37.59
22	A	1073	1028	13.93
23	A	995	953	1.85
24	A	904	866	1.52
25	A	831	796	0.72
26	A	777	744	77.95
27	A	611	586	60.39
28	A	584	559	126.42
29	A	554	530	41.26
30	A	501	480	45.75
31	A	404	387	92.20
32	A	361	346	0.39
33	A	272	260	2.41
34	A	196	188	2.37
35	A	117	112	7.58
36	A	57	55	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	-2.629	-0.217	0.002
H2	-2.705	-1.034	0.730
H3	-3.444	0.486	0.204
H4	-2.774	-0.634	-1.000
C5	-1.279	0.487	0.109
H6	-1.256	1.319	-0.610
H7	-1.158	0.927	1.110
N8	-0.195	-0.444	-0.192
H9	-0.391	-1.426	-0.047
N10	1.479	1.175	0.046
H11	2.472	1.331	-0.061
H12	0.900	1.837	-0.455
C13	1.151	-0.175	-0.023
O14	1.989	-1.061	0.079

	C1	H2	H3	H4	C5	H6	H7	N8	H9	N10	H11	H12	C13	O14
C1		1.0966	1.0945	1.0953	1.5267	2.1492	2.1676	2.4525	2.5446	4.3372	5.3314	4.1087	3.7802	4.6954
H2	1.0966		1.7700	1.7767	2.1755	3.0707	2.5260	2.7380	2.4719	4.7795	5.7460	4.7579	4.0210	4.7387
H3	1.0945	1.7700		1.7752	2.1671	2.4783	2.4979	3.4024	3.6109	4.9727	5.9819	4.5964	4.6474	5.6502
H4	1.0953	1.7767	1.7752		2.1733	2.5042	3.0822	2.7093	2.6860	4.7383	5.6806	4.4611	4.0706	4.9025
C5	1.5267	2.1755	2.1671	2.1733		1.0995	1.1002	1.4603	2.1153	2.8423	3.8484	2.6241	2.5216	3.6163
H6	2.1492	3.0707	2.4783	2.5042	1.0995		1.7670	2.0996	2.9329	2.8159	3.7686	2.2228	2.8930	4.0830
H7	2.1676	2.5260	2.4979	3.0822	1.1002	1.7670		2.1223	2.7324	2.8541	3.8360	2.7413	2.7983	3.8630
N8	2.4525	2.7380	3.4024	2.7093	1.4603	2.0996	2.1223		1.0122	2.3405	3.2065	2.5436	1.3828	2.2858
H9	2.5446	2.4719	3.6109	2.6860	2.1153	2.9329	2.7324	1.0122		3.2046	3.9750	3.5328	1.9858	2.4112
N10	4.3372	4.7795	4.9727	4.7383	2.8423	2.8159	2.8541	2.3405	3.2046		1.0116	1.0120	1.3908	2.2939
H11	5.3314	5.7460	5.9819	5.6806	3.8484	3.7686	3.8360	3.2065	3.9750	1.0116		1.6981	2.0039	2.4446
H12	4.1087	4.7579	4.5964	4.4611	2.6241	2.2228	2.7413	2.5436	3.5328	1.0120	1.6981		2.0729	3.1416
C13	3.7802	4.0210	4.6474	4.0706	2.5216	2.8930	2.7983	1.3828	1.9858	1.3908	2.0039	2.0729		1.2242
O14	4.6954	4.7387	5.6502	4.9025	3.6163	4.0830	3.8630	2.2858	2.4112	2.2939	2.4446	3.1416	1.2242

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	108.754	C1	C5	H7	110.154
C1	C5	N8	110.362	H2	C1	H3	107.771
H2	C1	H4	108.300	H2	C1	C5	110.993
H3	C1	H4	108.322	H3	C1	C5	110.453
H4	C1	C5	110.893	C5	N8	H9	116.464
C5	N8	C13	124.958	H6	C5	H7	106.889
H6	C5	N8	109.404	H7	C5	N8	111.183
N8	C13	N10	115.099	N8	C13	O14	122.401
H9	N8	C13	111.082	N10	C13	O14	122.490
H11	N10	H12	114.096	H11	N10	C13	112.087
H12	N10	C13	118.387

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

using model chemistry: B3LYPultrafine/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	-0.473
2	H	0.156
3	H	0.159
4	H	0.164
5	C	-0.107
6	H	0.138
7	H	0.157
8	N	-0.597
9	H	0.331
10	N	-0.751
11	H	0.339
12	H	0.323
13	C	0.683
14	O	-0.524

	x	y	z	Total
	-2.987	2.554	-0.645	3.983
CHELPG
AIM
ESP

	x	y	z
x	8.992	-0.168	0.148
y	-0.168	7.412	-0.123
z	0.148	-0.123	4.870

<r²>	203.474
(<r²>)^1/2	14.264

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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