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	hartrees
Energy at 0K	-303.847369
Energy at 298.15K	-303.857734
Nuclear repulsion energy	244.473013

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3718	3579	23.41
2	A	3646	3510	22.44
3	A	3601	3467	14.49
4	A	3128	3012	26.96
5	A	3115	2999	37.06
6	A	3044	2930	22.94
7	A	3030	2917	32.68
8	A	3000	2888	49.14
9	A	1818	1751	509.54
10	A	1667	1604	161.63
11	A	1544	1486	2.51
12	A	1518	1461	5.43
13	A	1508	1451	9.35
14	A	1479	1424	21.45
15	A	1447	1393	263.34
16	A	1422	1369	32.26
17	A	1369	1318	19.90
18	A	1314	1265	1.94
19	A	1213	1168	19.83
20	A	1173	1129	1.07
21	A	1139	1096	27.99
22	A	1076	1036	16.01
23	A	1001	964	1.70
24	A	905	871	2.53
25	A	827	797	0.63
26	A	786	757	57.10
27	A	595	573	58.45
28	A	560	539	17.01
29	A	539	519	133.82
30	A	488	470	26.89
31	A	383	369	135.02
32	A	361	348	0.71
33	A	275	265	3.53
34	A	195	188	3.29
35	A	106	102	6.93
36	A	44	42	0.76

Atom	x (Å)	y (Å)	z (Å)
C1	-2.612	-0.224	0.041
H2	-2.663	-0.965	0.844
H3	-3.432	0.482	0.189
H4	-2.777	-0.738	-0.910
C5	-1.275	0.496	0.046
H6	-1.282	1.258	-0.746
H7	-1.136	1.024	0.998
N8	-0.192	-0.443	-0.184
H9	-0.398	-1.425	-0.089
N10	1.467	1.167	0.064
H11	2.456	1.340	-0.021
H12	0.879	1.844	-0.395
C13	1.147	-0.176	-0.020
O14	1.983	-1.057	0.071

	C1	H2	H3	H4	C5	H6	H7	N8	H9	N10	H11	H12	C13	O14
C1		1.0943	1.0923	1.0937	1.5191	2.1416	2.1577	2.4407	2.5219	4.3103	5.3042	4.0811	3.7599	4.6698
H2	1.0943		1.7654	1.7729	2.1683	3.0629	2.5130	2.7273	2.4926	4.7136	5.6806	4.6878	3.9859	4.7109
H3	1.0923	1.7654		1.7682	2.1618	2.4690	2.4941	3.3902	3.5941	4.9482	5.9532	4.5580	4.6305	5.6302
H4	1.0937	1.7729	1.7682		2.1669	2.5001	3.0732	2.7019	2.6086	4.7536	5.7004	4.5059	4.0631	4.8706
C5	1.5191	2.1683	2.1618	2.1669		1.0990	1.0982	1.4518	2.1159	2.8230	3.8253	2.5786	2.5141	3.6085
H6	2.1416	3.0629	2.4690	2.5001	1.0990		1.7659	2.0978	2.9007	2.8676	3.8080	2.2663	2.9130	4.0847
H7	2.1577	2.5130	2.4941	3.0732	1.0982	1.7659		2.1078	2.7798	2.7695	3.7469	2.5831	2.7729	3.8621
N8	2.4407	2.7273	3.3902	2.7019	1.4518	2.0978	2.1078		1.0079	2.3253	3.1963	2.5343	1.3749	2.2736
H9	2.5219	2.4926	3.5941	2.6086	2.1159	2.9007	2.7798	1.0079		3.1976	3.9748	3.5232	1.9882	2.4149
N10	4.3103	4.7136	4.9482	4.7536	2.8230	2.8676	2.7695	2.3253	3.1976		1.0070	1.0074	1.3836	2.2825
H11	5.3042	5.6806	5.9532	5.7004	3.8253	3.8080	3.7469	3.1963	3.9748	1.0070		1.6967	2.0032	2.4448
H12	4.0811	4.6878	4.5580	4.5059	2.5786	2.2663	2.5831	2.5343	3.5232	1.0074	1.6967		2.0722	3.1381
C13	3.7599	3.9859	4.6305	4.0631	2.5141	2.9130	2.7729	1.3749	1.9882	1.3836	2.0032	2.0722		1.2172
O14	4.6698	4.7109	5.6302	4.8706	3.6085	4.0847	3.8621	2.2736	2.4149	2.2825	2.4448	3.1381	1.2172

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	108.705	C1	C5	H7	110.011
C1	C5	N8	110.460	H2	C1	H3	107.680
H2	C1	H4	108.251	H2	C1	C5	111.088
H3	C1	H4	107.976	H3	C1	C5	110.696
H4	C1	C5	111.018	C5	N8	H9	117.549
C5	N8	C13	125.578	H6	C5	H7	106.962
H6	C5	N8	109.883	H7	C5	N8	110.736
N8	C13	N10	114.912	N8	C13	O14	122.485
H9	N8	C13	112.195	N10	C13	O14	122.588
H11	N10	H12	114.759	H11	N10	C13	112.903
H12	N10	C13	119.319

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

using model chemistry: B3PW91/6-311G*

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	-0.697
2	H	0.232
3	H	0.235
4	H	0.235
5	C	-0.283
6	H	0.213
7	H	0.232
8	N	-0.604
9	H	0.354
10	N	-0.804
11	H	0.358
12	H	0.344
13	C	0.598
14	O	-0.412

	x	y	z	Total
	-3.111	2.691	-0.649	4.165
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	201.951
(<r²>)^1/2	14.211

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

using model chemistry: B3PW91/6-311G*

States and conformations

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