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	hartrees
Energy at 0K	-303.733025
Energy at 298.15K	-303.743224
HF Energy	-303.733025
Nuclear repulsion energy	242.489311

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3650	3587	32.33
2	A	3577	3515	27.55
3	A	3520	3459	10.80
4	A	3082	3029	27.55
5	A	3069	3016	35.69
6	A	2993	2941	27.54
7	A	2978	2927	34.40
8	A	2949	2898	51.38
9	A	1731	1702	527.87
10	A	1602	1574	146.96
11	A	1503	1477	3.03
12	A	1482	1457	6.77
13	A	1473	1448	7.83
14	A	1430	1406	10.92
15	A	1397	1372	127.99
16	A	1390	1366	160.95
17	A	1336	1313	37.52
18	A	1278	1256	2.78
19	A	1166	1146	17.75
20	A	1142	1122	1.15
21	A	1099	1080	34.53
22	A	1040	1022	16.06
23	A	969	953	1.80
24	A	877	862	1.78
25	A	812	798	1.00
26	A	736	723	35.08
27	A	579	569	54.58
28	A	541	531	13.78
29	A	522	513	130.29
30	A	476	467	29.28
31	A	375	369	109.86
32	A	357	351	4.19
33	A	264	259	2.54
34	A	194	191	3.33
35	A	101	99	6.29
36	A	38	37	0.54

Atom	x (Å)	y (Å)	z (Å)
C1	-2.636	-0.225	0.016
H2	-2.704	-0.992	0.800
H3	-3.455	0.489	0.171
H4	-2.782	-0.710	-0.959
C5	-1.288	0.495	0.070
H6	-1.268	1.279	-0.706
H7	-1.165	0.996	1.046
N8	-0.194	-0.450	-0.164
H9	-0.396	-1.435	-0.043
N10	1.480	1.179	0.055
H11	2.471	1.349	-0.067
H12	0.875	1.860	-0.388
C13	1.153	-0.174	-0.020
O14	2.006	-1.064	0.064

	C1	H2	H3	H4	C5	H6	H7	N8	H9	N10	H11	H12	C13	O14
C1		1.0993	1.0973	1.0985	1.5295	2.1569	2.1719	2.4587	2.5465	4.3497	5.3450	4.1037	3.7899	4.7174
H2	1.0993		1.7756	1.7835	2.1791	3.0797	2.5261	2.7427	2.4966	4.7725	5.7457	4.7282	4.0272	4.7674
H3	1.0973	1.7756		1.7797	2.1696	2.4849	2.5037	3.4096	3.6198	4.9850	5.9931	4.5766	4.6597	5.6784
H4	1.0985	1.7835	1.7797		2.1783	2.5122	3.0897	2.7193	2.6559	4.7715	5.7125	4.5064	4.0810	4.9084
C5	1.5295	2.1791	2.1696	2.1783		1.1033	1.1034	1.4640	2.1292	2.8516	3.8573	2.5986	2.5328	3.6441
H6	2.1569	3.0797	2.4849	2.5122	1.1033		1.7773	2.1056	2.9264	2.8540	3.7944	2.2437	2.9062	4.0990
H7	2.1719	2.5261	2.5037	3.0897	1.1034	1.7773		2.1206	2.7729	2.8306	3.8188	2.6391	2.8070	3.9068
N8	2.4587	2.7427	3.4096	2.7193	1.4640	2.1056	2.1206		1.0133	2.3466	3.2172	2.5552	1.3830	2.2957
H9	2.5465	2.4966	3.6198	2.6559	2.1292	2.9264	2.7729	1.0133		3.2199	3.9971	3.5489	1.9980	2.4330
N10	4.3497	4.7725	4.9850	4.7715	2.8516	2.8540	2.8306	2.3466	3.2199		1.0126	1.0132	1.3945	2.3042
H11	5.3450	5.7457	5.9931	5.7125	3.8573	3.7944	3.8188	3.2172	3.9971	1.0126		1.7062	2.0150	2.4615
H12	4.1037	4.7282	4.5766	4.5064	2.5986	2.2437	2.6391	2.5552	3.5489	1.0132	1.7062		2.0861	3.1677
C13	3.7899	4.0272	4.6597	4.0810	2.5328	2.9062	2.8070	1.3830	1.9980	1.3945	2.0150	2.0861		1.2352
O14	4.7174	4.7674	5.6784	4.9084	3.6441	4.0990	3.9068	2.2957	2.4330	2.3042	2.4615	3.1677	1.2352

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	108.770	C1	C5	H7	110.289
C1	C5	N8	110.605	H2	C1	H3	107.696
H2	C1	H4	108.375	H2	C1	C5	110.940
H3	C1	H4	108.327	H3	C1	C5	110.533
H4	C1	C5	110.861	C5	N8	H9	116.210
C5	N8	C13	125.032	H6	C5	H7	107.018
H6	C5	N8	109.280	H7	C5	N8	110.784
N8	C13	N10	115.625	N8	C13	O14	122.248
H9	N8	C13	111.087	N10	C13	O14	122.125
H11	N10	H12	114.040	H11	N10	C13	112.423
H12	N10	C13	118.504

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

using model chemistry: B97D3/6-31+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	-0.640
2	H	0.166
3	H	0.163
4	H	0.172
5	C	-0.107
6	H	0.138
7	H	0.164
8	N	-0.416
9	H	0.315
10	N	-0.577
11	H	0.322
12	H	0.277
13	C	0.549
14	O	-0.529

	x	y	z	Total
	-3.464	2.811	-0.591	4.500
CHELPG
AIM
ESP

	x	y	z
x	10.783	-0.226	0.124
y	-0.226	8.940	0.020
z	0.124	0.020	6.579

<r²>	205.619
(<r²>)^1/2	14.339

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

using model chemistry: B97D3/6-31+G**

States and conformations

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