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	hartrees
Energy at 0K	-302.956700
Energy at 298.15K	-302.967322
HF Energy	-302.045238
Nuclear repulsion energy	244.065884

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3721	3506	32.68
2	A	3623	3413	31.49
3	A	3600	3392	28.51
4	A	3214	3028	16.81
5	A	3203	3017	22.85
6	A	3129	2948	28.85
7	A	3113	2933	12.98
8	A	3085	2907	31.49
9	A	1849	1742	413.52
10	A	1678	1581	154.66
11	A	1592	1500	2.58
12	A	1567	1476	5.06
13	A	1559	1469	7.02
14	A	1498	1411	12.65
15	A	1476	1390	153.49
16	A	1472	1387	127.18
17	A	1401	1320	18.29
18	A	1342	1265	6.60
19	A	1235	1164	21.91
20	A	1204	1135	2.44
21	A	1166	1099	26.97
22	A	1105	1041	14.91
23	A	1020	961	2.88
24	A	927	873	1.63
25	A	849	800	0.86
26	A	789	744	101.15
27	A	652	614	35.13
28	A	622	586	227.01
29	A	564	532	17.01
30	A	512	482	46.70
31	A	422	398	77.35
32	A	371	350	0.72
33	A	287	270	2.89
34	A	206	194	1.69
35	A	122	115	9.61
36	A	65	62	0.38

Atom	x (Å)	y (Å)	z (Å)
C1	-2.608	-0.218	0.011
H2	-2.667	-1.063	0.703
H3	-3.422	0.470	0.251
H4	-2.758	-0.590	-1.006
C5	-1.266	0.483	0.127
H6	-1.253	1.341	-0.554
H7	-1.123	0.874	1.143
N8	-0.198	-0.440	-0.240
H9	-0.392	-1.423	-0.081
N10	1.454	1.178	0.045
H11	2.452	1.333	-0.028
H12	0.901	1.813	-0.517
C13	1.142	-0.174	-0.030
O14	1.983	-1.059	0.101

	C1	H2	H3	H4	C5	H6	H7	N8	H9	N10	H11	H12	C13	O14
C1		1.0937	1.0924	1.0924	1.5191	2.1416	2.1637	2.4335	2.5245	4.2954	5.2930	4.0896	3.7505	4.6690
H2	1.0937		1.7675	1.7747	2.1641	3.0590	2.5156	2.7150	2.4328	4.7363	5.6990	4.7428	3.9788	4.6889
H3	1.0924	1.7675		1.7734	2.1597	2.4718	2.4987	3.3857	3.5882	4.9309	5.9435	4.5920	4.6172	5.6194
H4	1.0924	1.7747	1.7734		2.1593	2.4898	3.0715	2.6764	2.6736	4.6872	5.6393	4.4055	4.0417	4.8915
C5	1.5191	2.1641	2.1597	2.1593		1.0962	1.0976	1.4583	2.1070	2.8080	3.8169	2.6235	2.5002	3.5965
H6	2.1416	3.0590	2.4718	2.4898	1.0962		1.7653	2.0942	2.9340	2.7773	3.7426	2.2063	2.8822	4.0827
H7	2.1637	2.5156	2.4987	3.0715	1.0976	1.7653		2.1198	2.7031	2.8172	3.7898	2.7818	2.7566	3.8038
N8	2.4335	2.7150	3.3857	2.6764	1.4583	2.0942	2.1198		1.0146	2.3296	3.1956	2.5226	1.3820	2.2930
H9	2.5245	2.4328	3.5882	2.6736	2.1070	2.9340	2.7031	1.0146		3.1918	3.9608	3.5126	1.9788	2.4098
N10	4.2954	4.7363	4.9309	4.6872	2.8080	2.7773	2.8172	2.3296	3.1918		1.0130	1.0123	1.3892	2.2997
H11	5.2930	5.6990	5.9435	5.6393	3.8169	3.7426	3.7898	3.1956	3.9608	1.0130		1.6953	1.9970	2.4413
H12	4.0896	4.7428	4.5920	4.4055	2.6235	2.2063	2.7818	2.5226	3.5126	1.0123	1.6953		2.0601	3.1312
C13	3.7505	3.9788	4.6172	4.0417	2.5002	2.8822	2.7566	1.3820	1.9788	1.3892	1.9970	2.0601		1.2286
O14	4.6690	4.6889	5.6194	4.8915	3.5965	4.0827	3.8038	2.2930	2.4098	2.2997	2.4413	3.1312	1.2286

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	108.869	C1	C5	H7	110.521
C1	C5	N8	109.616	H2	C1	H3	107.897
H2	C1	H4	108.548	H2	C1	C5	110.790
H3	C1	H4	108.518	H3	C1	C5	110.517
H4	C1	C5	110.487	C5	N8	H9	115.708
C5	N8	C13	123.323	H6	C5	H7	107.162
H6	C5	N8	109.318	H7	C5	N8	111.288
N8	C13	N10	114.415	N8	C13	O14	122.777
H9	N8	C13	110.369	N10	C13	O14	122.800
H11	N10	H12	113.658	H11	N10	C13	111.508
H12	N10	C13	117.291

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

using model chemistry: MP2=FULL/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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All results from a given calculation for NH2CONHC2H5 (Urea, ethyl-)

using model chemistry: MP2=FULL/6-31G*

States and conformations

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