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	hartrees
Energy at 0K	-302.212977
Energy at 298.15K	-302.223167
Nuclear repulsion energy	242.364229

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3690	3561	29.38
2	A	3586	3460	26.23
3	A	3564	3439	23.75
4	A	3132	3022	20.93
5	A	3125	3015	28.78
6	A	3059	2952	15.30
7	A	3018	2912	40.92
8	A	2994	2889	40.80
9	A	1763	1701	356.03
10	A	1670	1611	119.62
11	A	1594	1538	8.28
12	A	1572	1517	9.42
13	A	1562	1507	7.58
14	A	1478	1426	8.36
15	A	1456	1405	1.34
16	A	1411	1362	279.59
17	A	1381	1333	92.84
18	A	1331	1284	0.67
19	A	1203	1161	16.84
20	A	1196	1154	2.45
21	A	1110	1071	22.46
22	A	1058	1020	17.56
23	A	981	946	0.89
24	A	901	870	3.22
25	A	864	834	0.75
26	A	796	768	101.49
27	A	565	545	10.28
28	A	551	532	138.33
29	A	538	519	14.85
30	A	458	442	1.55
31	A	366	353	1.05
32	A	337	325	229.24
33	A	269	259	1.89
34	A	198	191	5.16
35	A	72	69	1.18
36	A	27	26	5.64

Atom	x (Å)	y (Å)	z (Å)
C1	2.638	-0.240	0.031
H2	2.752	-0.874	-0.855
H3	3.465	0.475	0.055
H4	2.693	-0.869	0.926
C5	1.289	0.498	-0.015
H6	1.201	1.145	0.870
H7	1.265	1.145	-0.906
N8	0.188	-0.469	-0.048
H9	0.406	-1.459	-0.068
N10	-1.451	1.180	0.015
H11	-2.428	1.435	0.045
H12	-0.756	1.908	-0.065
C13	-1.164	-0.172	-0.004
O14	-2.042	-1.049	0.019

	C1	H2	H3	H4	C5	H6	H7	N8	H9	N10	H11	H12	C13	O14
C1		1.0952	1.0941	1.0950	1.5387	2.1651	2.1637	2.4613	2.5449	4.3281	5.3357	4.0179	3.8021	4.7496
H2	1.0952		1.7769	1.7816	2.1747	3.0754	2.5086	2.7178	2.5427	4.7579	5.7424	4.5467	4.0679	4.8764
H3	1.0941	1.7769		1.7780	2.1779	2.4983	2.4928	3.4118	3.6215	4.9664	5.9710	4.4597	4.6743	5.7148
H4	1.0950	1.7816	1.7780		2.1739	2.5067	3.0741	2.7165	2.5624	4.7111	5.6839	4.5375	4.0276	4.8245
C5	1.5387	2.1747	2.1779	2.1739		1.1000	1.1009	1.4654	2.1473	2.8230	3.8335	2.4844	2.5422	3.6731
H6	2.1651	3.0754	2.4983	2.5067	1.1000		1.7771	2.1147	2.8789	2.7860	3.7327	2.2994	2.8439	4.0069
H7	2.1637	2.5086	2.4928	3.0741	1.1009	1.7771		2.1215	2.8671	2.8675	3.8243	2.3180	2.9062	4.0754
N8	2.4613	2.7178	3.4118	2.7165	1.4654	2.1147	2.1215		1.0131	2.3259	3.2375	2.5582	1.3850	2.3060
H9	2.5449	2.5427	3.6215	2.5624	2.1473	2.8789	2.8671	1.0131		3.2271	4.0517	3.5616	2.0301	2.4835
N10	4.3281	4.7579	4.9664	4.7111	2.8230	2.7860	2.8675	2.3259	3.2271		1.0106	1.0096	1.3823	2.3064
H11	5.3357	5.7424	5.9710	5.6839	3.8335	3.7327	3.8243	3.2375	4.0517	1.0106		1.7410	2.0457	2.5144
H12	4.0179	4.5467	4.4597	4.5375	2.4844	2.2994	2.3180	2.5582	3.5616	1.0096	1.7410		2.1208	3.2262
C13	3.8021	4.0679	4.6743	4.0276	2.5422	2.8439	2.9062	1.3850	2.0301	1.3823	2.0457	2.1208		1.2418
O14	4.7496	4.8764	5.7148	4.8245	3.6731	4.0069	4.0754	2.3060	2.4835	2.3064	2.5144	3.2262	1.2418

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.147	C1	C5	H7	108.988
C1	C5	N8	110.011	H2	C1	H3	108.513
H2	C1	H4	108.861	H2	C1	C5	110.177
H3	C1	H4	108.622	H3	C1	C5	110.493
H4	C1	C5	110.127	C5	N8	H9	118.953
C5	N8	C13	126.206	H6	C5	H7	107.693
H6	C5	N8	110.228	H7	C5	N8	110.723
N8	C13	N10	114.388	N8	C13	O14	122.678
H9	N8	C13	114.795	N10	C13	O14	122.934
H11	N10	H12	119.041	H11	N10	C13	116.633
H12	N10	C13	124.174

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

using model chemistry: B3LYP/3-21G

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	ESP
1	C	-0.576	-0.434
2	H	0.203	0.130
3	H	0.201	0.116
4	H	0.204	0.131
5	C	-0.195	0.239
6	H	0.196	0.026
7	H	0.192	0.024
8	N	-0.709	-0.643
9	H	0.319	0.340
10	N	-0.780	-0.870
11	H	0.318	0.386
12	H	0.307	0.360
13	C	0.862	0.763
14	O	-0.541	-0.568

	x	y	z	Total
	3.264	2.859	-0.115	4.341
CHELPG
AIM
ESP	3.277	2.848	-0.118	4.343

	x	y	z
x	8.297	0.211	-0.098
y	0.211	6.822	-0.005
z	-0.098	-0.005	3.986

<r²>	204.998
(<r²>)^1/2	14.318

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

using model chemistry: B3LYP/3-21G

States and conformations

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