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	hartrees
Energy at 0K	-299.927694
Energy at 298.15K	-299.937525
Nuclear repulsion energy	236.107298

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3752	3349	0.39
2	A	3633	3242	0.92
3	A	3553	3170	1.72
4	A	3490	3115	1.11
5	A	3481	3107	1.28
6	A	3429	3060	2.15
7	A	3315	2958	1.28
8	A	3296	2941	10.96
9	A	1887	1684	97.12
10	A	1776	1585	20.35
11	A	1689	1508	2.16
12	A	1677	1497	3.52
13	A	1661	1483	2.74
14	A	1571	1402	1.74
15	A	1546	1380	6.90
16	A	1462	1304	16.92
17	A	1394	1244	129.66
18	A	1371	1224	40.03
19	A	1256	1121	7.27
20	A	1209	1079	13.41
21	A	1166	1041	66.01
22	A	1126	1005	9.07
23	A	1012	903	4.74
24	A	942	841	0.78
25	A	855	763	4.46
26	A	740	661	91.18
27	A	724	647	183.80
28	A	613	547	99.62
29	A	512	457	4.83
30	A	469	419	11.28
31	A	356	318	30.85
32	A	342	305	7.04
33	A	233	208	0.51
34	A	193	172	1.94
35	A	106	94	5.15
36	A	38	34	0.78

Atom	x (Å)	y (Å)	z (Å)
C1	-2.693	-0.115	-0.110
H2	-2.872	-1.177	0.120
H3	-3.466	0.485	0.394
H4	-2.784	0.028	-1.197
C5	-1.281	0.320	0.379
H6	-1.116	1.389	0.151
H7	-1.214	0.201	1.482
N8	-0.218	-0.484	-0.338
H9	-0.359	-1.508	-0.133
N10	1.439	1.279	0.003
H11	2.469	1.433	-0.150
H12	0.930	1.757	-0.785
C13	1.190	-0.173	-0.041
O14	2.071	-1.046	0.137

	C1	H2	H3	H4	C5	H6	H7	N8	H9	N10	H11	H12	C13	O14
C1		1.1010	1.1008	1.1001	1.5562	2.1946	2.1961	2.5126	2.7183	4.3627	5.3900	4.1336	3.8845	4.8608
H2	1.1010		1.7861	1.7872	2.1996	3.1090	2.5500	2.7807	2.5472	4.9630	5.9512	4.8867	4.1875	4.9448
H3	1.1008	1.7861		1.7903	2.1913	2.5298	2.5176	3.4676	3.7289	4.9848	6.0357	4.7259	4.7230	5.7511
H4	1.1001	1.7872	1.7903		2.1971	2.5396	3.1102	2.7537	3.0616	4.5654	5.5382	4.1174	4.1442	5.1487
C5	1.5562	2.1996	2.1913	2.1971		1.1049	1.1118	1.5135	2.1106	2.9090	3.9481	2.8824	2.5551	3.6284
H6	2.1946	3.1090	2.5298	2.5396	1.1049		1.7871	2.1331	3.0071	2.5619	3.5983	2.2796	2.7918	4.0108
H7	2.1961	2.5500	2.5176	3.1102	1.1118	1.7871		2.1850	2.5016	3.2233	4.2132	3.4868	2.8704	3.7624
N8	2.5126	2.7807	3.4676	2.7537	1.5135	2.1331	2.1850		1.0541	2.4435	3.3067	2.5569	1.4729	2.4051
H9	2.7183	2.5472	3.7289	3.0616	2.1106	3.0071	2.5016	1.0541		3.3194	4.0805	3.5701	2.0470	2.4883
N10	4.3627	4.9630	4.9848	4.5654	2.9090	2.5619	3.2233	2.4435	3.3194		1.0529	1.0531	1.4739	2.4133
H11	5.3900	5.9512	6.0357	5.5382	3.9481	3.5983	4.2132	3.3067	4.0805	1.0529		1.6966	2.0564	2.5277
H12	4.1336	4.8867	4.7259	4.1174	2.8824	2.2796	3.4868	2.5569	3.5701	1.0531	1.6966		2.0849	3.1640
C13	3.8845	4.1875	4.7230	4.1442	2.5551	2.7918	2.8704	1.4729	2.0470	1.4739	2.0564	2.0849		1.2530
O14	4.8608	4.9448	5.7511	5.1487	3.6284	4.0108	3.7624	2.4051	2.4883	2.4133	2.5277	3.1640	1.2530

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.959	C1	C5	H7	109.675
C1	C5	N8	109.859	H2	C1	H3	108.425
H2	C1	H4	108.568	H2	C1	C5	110.576
H3	C1	H4	108.860	H3	C1	C5	109.930
H4	C1	C5	110.430	C5	N8	H9	109.260
C5	N8	C13	117.641	H6	C5	H7	107.459
H6	C5	N8	108.087	H7	C5	N8	111.752
N8	C13	N10	112.039	N8	C13	O14	123.652
H9	N8	C13	107.036	N10	C13	O14	124.304
H11	N10	H12	107.333	H11	N10	C13	107.778
H12	N10	C13	110.075

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

using model chemistry: B3LYP/STO-3G

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	-0.218
2	H	0.075
3	H	0.079
4	H	0.083
5	C	-0.053
6	H	0.086
7	H	0.074
8	N	-0.312
9	H	0.179
10	N	-0.378
11	H	0.182
12	H	0.180
13	C	0.258
14	O	-0.234

	x	y	z	Total
	-1.488	1.114	-0.533	1.933
CHELPG
AIM
ESP

	x	y	z
x	5.795	-0.075	0.209
y	-0.075	4.630	-0.225
z	0.209	-0.225	2.417

<r²>	210.068
(<r²>)^1/2	14.494

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

using model chemistry: B3LYP/STO-3G

States and conformations

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