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	hartrees
Energy at 0K	-304.011270
Energy at 298.15K	-304.021551
Nuclear repulsion energy	244.178866

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3702	3580	39.21
2	A	3625	3505	33.07
3	A	3586	3468	22.54
4	A	3104	3001	22.16
5	A	3091	2989	28.32
6	A	3029	2929	19.03
7	A	3005	2906	25.98
8	A	2985	2886	41.33
9	A	1761	1703	566.66
10	A	1623	1570	149.34
11	A	1533	1483	4.10
12	A	1506	1457	5.06
13	A	1498	1448	6.90
14	A	1460	1411	14.40
15	A	1423	1376	184.00
16	A	1418	1371	110.81
17	A	1368	1323	30.86
18	A	1304	1261	2.79
19	A	1195	1156	16.47
20	A	1168	1129	1.12
21	A	1115	1079	32.11
22	A	1061	1026	15.54
23	A	988	955	2.42
24	A	895	866	2.98
25	A	825	798	0.74
26	A	772	747	32.79
27	A	586	566	35.10
28	A	552	534	10.35
29	A	512	495	95.40
30	A	458	443	14.08
31	A	367	355	129.62
32	A	360	348	27.68
33	A	264	255	1.76
34	A	197	191	4.08
35	A	99	95	4.35
36	A	50	48	0.61

Atom	x (Å)	y (Å)	z (Å)
C1	-2.624	-0.222	-0.001
H2	-2.707	-0.974	0.785
H3	-3.440	0.488	0.131
H4	-2.756	-0.716	-0.964
C5	-1.282	0.494	0.069
H6	-1.247	1.259	-0.714
H7	-1.187	1.011	1.030
N8	-0.191	-0.450	-0.118
H9	-0.395	-1.432	-0.021
N10	1.480	1.166	0.044
H11	2.462	1.348	-0.083
H12	0.854	1.860	-0.327
C13	1.149	-0.175	-0.014
O14	1.992	-1.054	0.046

	C1	H2	H3	H4	C5	H6	H7	N8	H9	N10	H11	H12	C13	O14
C1		1.0914	1.0894	1.0906	1.5224	2.1442	2.1558	2.4467	2.5370	4.3329	5.3234	4.0668	3.7739	4.6913
H2	1.0914		1.7618	1.7691	2.1676	3.0605	2.5123	2.7241	2.4912	4.7606	5.7327	4.6854	4.0187	4.7579
H3	1.0894	1.7618		1.7654	2.1587	2.4735	2.4819	3.3910	3.6034	4.9677	5.9681	4.5314	4.6394	5.6478
H4	1.0906	1.7691	1.7654		2.1680	2.4972	3.0688	2.7133	2.6416	4.7431	5.6793	4.4798	4.0549	4.8660
C5	1.5224	2.1676	2.1587	2.1680		1.0952	1.0952	1.4551	2.1224	2.8433	3.8433	2.5666	2.5233	3.6221
H6	2.1442	3.0605	2.4735	2.4972	1.0952		1.7625	2.0955	2.9064	2.8322	3.7631	2.2194	2.8788	4.0522
H7	2.1558	2.5123	2.4819	3.0688	1.0952	1.7625		2.1079	2.7741	2.8476	3.8292	2.5937	2.8199	3.9161
N8	2.4467	2.7241	3.3910	2.7133	1.4551	2.0955	2.1079		1.0072	2.3305	3.2051	2.5443	1.3724	2.2713
H9	2.5370	2.4912	3.6034	2.6416	2.1224	2.9064	2.7741	1.0072		3.2041	3.9862	3.5340	1.9909	2.4176
N10	4.3329	4.7606	4.9677	4.7431	2.8433	2.8322	2.8476	2.3305	3.2041		1.0062	1.0058	1.3820	2.2778
H11	5.3234	5.7327	5.9681	5.6793	3.8433	3.7631	3.8292	3.2051	3.9862	1.0062		1.7048	2.0115	2.4506
H12	4.0668	4.6854	4.5314	4.4798	2.5666	2.2194	2.5937	2.5443	3.5340	1.0058	1.7048		2.0798	3.1505
C13	3.7739	4.0187	4.6394	4.0549	2.5233	2.8788	2.8199	1.3724	1.9909	1.3820	2.0115	2.0798		1.2194
O14	4.6913	4.7579	5.6478	4.8660	3.6221	4.0522	3.9161	2.2713	2.4176	2.2778	2.4506	3.1505	1.2194

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	108.903	C1	C5	H7	109.816
C1	C5	N8	110.499	H2	C1	H3	107.784
H2	C1	H4	108.347	H2	C1	C5	110.981
H3	C1	H4	108.159	H3	C1	C5	110.395
H4	C1	C5	111.060	C5	N8	H9	117.928
C5	N8	C13	126.337	H6	C5	H7	107.152
H6	C5	N8	109.698	H7	C5	N8	110.696
N8	C13	N10	115.580	N8	C13	O14	122.301
H9	N8	C13	112.679	N10	C13	O14	122.108
H11	N10	H12	115.836	H11	N10	C13	113.828
H12	N10	C13	120.330

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

using model chemistry: B3LYP/6-311+G(3df,2p)

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	-0.530
2	H	0.161
3	H	0.151
4	H	0.161
5	C	0.121
6	H	0.145
7	H	0.155
8	N	-0.812
9	H	0.207
10	N	-0.732
11	H	0.212
12	H	0.200
13	C	1.370
14	O	-0.809

	x	y	z	Total
	-3.468	2.870	-0.512	4.531
CHELPG
AIM
ESP

	x	y	z
x	10.994	-0.112	0.071
y	-0.112	9.042	0.032
z	0.071	0.032	6.782

<r²>	203.690
(<r²>)^1/2	14.272

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

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

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