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	hartrees
Energy at 0K	-57.571800
Energy at 298.15K	-57.582162
Nuclear repulsion energy	135.411132

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3678	3552	24.51
2	A	3600	3477	21.81
3	A	3560	3438	15.40
4	A	3128	3021	43.95
5	A	3118	3011	58.19
6	A	3053	2948	43.26
7	A	3048	2944	21.95
8	A	3021	2917	53.06
9	A	1782	1721	512.61
10	A	1635	1579	147.99
11	A	1524	1472	2.16
12	A	1499	1448	5.05
13	A	1494	1443	7.24
14	A	1452	1402	21.20
15	A	1420	1372	43.61
16	A	1412	1363	225.83
17	A	1349	1303	34.91
18	A	1292	1248	6.22
19	A	1182	1142	18.51
20	A	1147	1107	2.82
21	A	1119	1080	39.70
22	A	1055	1018	14.27
23	A	977	944	1.79
24	A	885	855	2.26
25	A	804	776	1.53
26	A	761	735	61.69
27	A	603	583	73.52
28	A	578	558	138.32
29	A	542	524	42.37
30	A	491	475	58.32
31	A	392	378	85.84
32	A	352	340	0.22
33	A	271	262	2.37
34	A	193	187	2.39
35	A	113	109	8.84
36	A	73	71	0.28

Atom	x (Å)	y (Å)	z (Å)
C1	-2.626	-0.195	-0.011
H2	-2.714	-1.049	0.684
H3	-3.436	0.517	0.223
H4	-2.774	-0.566	-1.040
C5	-1.251	0.492	0.131
H6	-1.209	1.353	-0.563
H7	-1.123	0.889	1.157
N8	-0.175	-0.462	-0.209
H9	-0.381	-1.447	-0.048
N10	1.532	1.156	0.059
H11	2.534	1.292	-0.063
H12	0.957	1.823	-0.454
C13	1.183	-0.205	-0.025
O14	2.023	-1.108	0.079

	C1	H2	H3	H4	C5	H6	H7	N8	H9	N10	H11	H12	C13	O14
C1		1.1051	1.1032	1.1036	1.5439	2.1702	2.1902	2.4737	2.5715	4.3729	5.3707	4.1363	3.8096	4.7391
H2	1.1051		1.7848	1.7916	2.1964	3.0974	2.5518	2.7554	2.4783	4.8258	5.7955	4.7986	4.0508	4.7765
H3	1.1032	1.7848		1.7904	2.1872	2.5056	2.5217	3.4320	3.6423	5.0119	6.0273	4.6331	4.6820	5.6978
H4	1.1036	1.7916	1.7904		2.1935	2.5221	3.1092	2.7307	2.7365	4.7664	5.7084	4.4694	4.1014	4.9558
C5	1.5439	2.1964	2.1872	2.1935		1.1066	1.1069	1.4777	2.1334	2.8621	3.8737	2.6437	2.5370	3.6449
H6	2.1702	3.0974	2.5056	2.5221	1.1066		1.7830	2.1185	2.9653	2.8176	3.7769	2.2192	2.9051	4.1131
H7	2.1902	2.5518	2.5217	3.1092	1.1069	1.7830		2.1421	2.7317	2.8856	3.8766	2.7917	2.8132	3.8796
N8	2.4737	2.7554	3.4320	2.7307	1.4777	2.1185	2.1421		1.0194	2.3672	3.2305	2.5617	1.3945	2.3093
H9	2.5715	2.4783	3.6423	2.7365	2.1334	2.9653	2.7317	1.0194		3.2323	3.9999	3.5566	1.9974	2.4309
N10	4.3729	4.8258	5.0119	4.7664	2.8621	2.8176	2.8856	2.3672	3.2323		1.0187	1.0189	1.4076	2.3173
H11	5.3707	5.7955	6.0273	5.7084	3.8737	3.7769	3.8766	3.2305	3.9999	1.0187		1.7094	2.0166	2.4582
H12	4.1363	4.7986	4.6331	4.4694	2.6437	2.2192	2.7917	2.5617	3.5566	1.0189	1.7094		2.0851	3.1644
C13	3.8096	4.0508	4.6820	4.1014	2.5370	2.9051	2.8132	1.3945	1.9974	1.4076	2.0166	2.0851		1.2379
O14	4.7391	4.7765	5.6978	4.9558	3.6449	4.1131	3.8796	2.3093	2.4309	2.3173	2.4582	3.1644	1.2379

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	108.808	C1	C5	H7	110.339
C1	C5	N8	109.879	H2	C1	H3	107.848
H2	C1	H4	108.411	H2	C1	C5	110.932
H3	C1	H4	108.445	H3	C1	C5	110.320
H4	C1	C5	110.789	C5	N8	H9	116.168
C5	N8	C13	124.057	H6	C5	H7	107.322
H6	C5	N8	109.283	H7	C5	N8	111.141
N8	C13	N10	115.297	N8	C13	O14	122.512
H9	N8	C13	110.716	N10	C13	O14	122.180
H11	N10	H12	114.049	H11	N10	C13	111.427
H12	N10	C13	117.576

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

using model chemistry: B3LYP/CEP-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	-0.391
2	H	0.140
3	H	0.166
4	H	0.155
5	C	-0.282
6	H	0.126
7	H	0.163
8	N	-0.120
9	H	0.311
10	N	-0.404
11	H	0.327
12	H	0.296
13	C	-0.327
14	O	-0.158

	x	y	z	Total
	-3.238	2.820	-0.622	4.339
CHELPG
AIM
ESP

	x	y	z
x	9.435	-0.178	0.162
y	-0.178	7.487	-0.040
z	0.162	-0.040	5.174

<r²>	167.736
(<r²>)^1/2	12.951

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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