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	hartrees
Energy at 0K	-302.203420
Energy at 298.15K	-302.213797
Nuclear repulsion energy	243.886650

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3693	3618	47.76
2	A	3576	3503	37.15
3	A	3546	3474	24.51
4	A	3102	3039	13.25
5	A	3082	3020	19.45
6	A	2994	2933	15.36
7	A	2937	2877	41.20
8	A	2910	2851	41.47
9	A	1751	1715	398.15
10	A	1600	1568	257.14
11	A	1514	1483	1.66
12	A	1487	1457	17.40
13	A	1481	1451	198.73
14	A	1475	1445	13.78
15	A	1421	1392	16.46
16	A	1397	1369	41.18
17	A	1331	1304	4.70
18	A	1266	1241	0.60
19	A	1220	1195	16.28
20	A	1161	1137	2.30
21	A	1116	1093	3.94
22	A	1053	1032	6.70
23	A	1021	1000	0.08
24	A	907	889	4.41
25	A	832	815	1.60
26	A	768	752	121.82
27	A	566	555	194.53
28	A	559	548	7.43
29	A	534	523	15.03
30	A	506	496	0.08
31	A	399	390	182.48
32	A	367	359	0.01
33	A	267	262	0.07
34	A	196	192	6.10
35	A	118	116	1.74
36	A	52	51	1.53

Atom	x (Å)	y (Å)	z (Å)
C1	-2.605	-0.234	0.001
H2	-2.704	-0.872	0.897
H3	-3.442	0.483	0.001
H4	-2.705	-0.874	-0.893
C5	-1.272	0.481	-0.001
H6	-1.208	1.141	-0.895
H7	-1.206	1.142	0.892
N8	-0.192	-0.472	-0.001
H9	-0.399	-1.469	-0.001
N10	1.428	1.177	0.000
H11	2.410	1.431	0.001
H12	0.721	1.906	-0.000
C13	1.144	-0.164	-0.000
O14	2.035	-1.042	0.000

	C1	H2	H3	H4	C5	H6	H7	N8	H9	N10	H11	H12	C13	O14
C1		1.1046	1.1019	1.1046	1.5117	2.1548	2.1548	2.4243	2.5277	4.2720	5.2835	3.9542	3.7492	4.7096
H2	1.1046		1.7840	1.7906	2.1646	3.0824	2.5099	2.6975	2.5446	4.6981	5.6793	4.5000	4.0139	4.8260
H3	1.1019	1.7840		1.7839	2.1693	2.4952	2.4955	3.3870	3.6147	4.9187	5.9279	4.3991	4.6311	5.6852
H4	1.1046	1.7906	1.7839		2.1646	2.5102	3.0824	2.6972	2.5433	4.6999	5.6814	4.5015	4.0150	4.8271
C5	1.5117	2.1646	2.1693	2.1646		1.1132	1.1132	1.4406	2.1365	2.7885	3.8029	2.4502	2.5010	3.6415
H6	2.1548	3.0824	2.4952	2.5102	1.1132		1.7874	2.1053	2.8747	2.7840	3.7386	2.2597	2.8347	4.0108
H7	2.1548	2.5099	2.4955	3.0824	1.1132	1.7874		2.1051	2.8752	2.7808	3.7351	2.2567	2.8327	4.0090
N8	2.4243	2.6975	3.3870	2.6972	1.4406	2.1053	2.1051		1.0184	2.3114	3.2233	2.5470	1.3710	2.2990
H9	2.5277	2.5446	3.6147	2.5433	2.1365	2.8747	2.8752	1.0184		3.2154	4.0373	3.5559	2.0210	2.4714
N10	4.2720	4.6981	4.9187	4.6999	2.7885	2.7840	2.7808	2.3114	3.2154		1.0144	1.0156	1.3706	2.3010
H11	5.2835	5.6793	5.9279	5.6814	3.8029	3.7386	3.7351	3.2233	4.0373	1.0144		1.7547	2.0361	2.5015
H12	3.9542	4.5000	4.3991	4.5015	2.4502	2.2597	2.2567	2.5470	3.5559	1.0156	1.7547		2.1128	3.2282
C13	3.7492	4.0139	4.6311	4.0150	2.5010	2.8347	2.8327	1.3710	2.0210	1.3706	2.0361	2.1128		1.2513
O14	4.7096	4.8260	5.6852	4.8271	3.6415	4.0108	4.0090	2.2990	2.4714	2.3010	2.5015	3.2282	1.2513

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.412	C1	C5	H7	109.411
C1	C5	N8	110.379	H2	C1	H3	107.906
H2	C1	H4	108.297	H2	C1	C5	110.697
H3	C1	H4	107.899	H3	C1	C5	111.228
H4	C1	C5	110.694	C5	N8	H9	119.665
C5	N8	C13	125.614	H6	C5	H7	106.797
H6	C5	N8	110.393	H7	C5	N8	110.375
N8	C13	N10	114.927	N8	C13	O14	122.431
H9	N8	C13	114.721	N10	C13	O14	122.642
H11	N10	H12	119.630	H11	N10	C13	116.442
H12	N10	C13	123.929

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

using model chemistry: LSDA/6-31G

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	-0.541
2	H	0.186
3	H	0.184
4	H	0.186
5	C	-0.166
6	H	0.175
7	H	0.175
8	N	-0.591
9	H	0.343
10	N	-0.741
11	H	0.351
12	H	0.329
13	C	0.537
14	O	-0.427

	x	y	z	Total
	-3.662	3.044	-0.001	4.762
CHELPG
AIM
ESP

	x	y	z
x	9.129	-0.270	0.003
y	-0.270	7.631	0.000
z	0.003	0.000	4.593

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G

States and conformations

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