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	hartrees
Energy at 0K	-303.849852
Energy at 298.15K	-303.860179
Nuclear repulsion energy	241.058580

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3785	3638	36.30
2	A	3658	3516	32.25
3	A	3636	3495	38.38
4	A	3148	3025	37.94
5	A	3138	3016	49.29
6	A	3048	2929	25.32
7	A	3044	2926	45.23
8	A	3006	2890	56.61
9	A	1699	1633	451.24
10	A	1642	1578	207.97
11	A	1552	1492	7.15
12	A	1527	1468	16.48
13	A	1519	1460	11.96
14	A	1472	1415	110.82
15	A	1449	1393	63.30
16	A	1438	1383	209.12
17	A	1382	1328	14.04
18	A	1308	1257	0.14
19	A	1208	1161	20.32
20	A	1183	1137	3.08
21	A	1114	1071	9.82
22	A	1065	1024	14.08
23	A	1002	963	0.28
24	A	898	863	3.88
25	A	843	811	2.47
26	A	755	725	87.98
27	A	558	536	8.17
28	A	556	534	197.89
29	A	530	509	16.65
30	A	495	476	1.90
31	A	402	387	225.62
32	A	360	346	0.02
33	A	261	251	0.02
34	A	196	188	6.08
35	A	104	100	1.37
36	A	60	57	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	2.653	-0.234	0.000
H2	2.756	-0.867	-0.890
H3	3.479	0.488	0.000
H4	2.756	-0.866	0.891
C5	1.302	0.500	-0.000
H6	1.245	1.150	0.888
H7	1.246	1.149	-0.890
N8	0.196	-0.464	-0.000
H9	0.406	-1.454	-0.001
N10	-1.490	1.181	0.000
H11	-2.474	1.402	0.000
H12	-0.814	1.930	0.000
C13	-1.158	-0.168	-0.000
O14	-2.041	-1.069	0.000

	C1	H2	H3	H4	C5	H6	H7	N8	H9	N10	H11	H12	C13	O14
C1		1.0975	1.0961	1.0975	1.5374	2.1646	2.1646	2.4685	2.5578	4.3780	5.3825	4.0873	3.8119	4.7681
H2	1.0975		1.7748	1.7813	2.1849	3.0842	2.5190	2.7404	2.5807	4.7974	5.7707	4.6221	4.0744	4.8831
H3	1.0961	1.7748		1.7748	2.1764	2.4934	2.4933	3.4181	3.6352	5.0166	6.0231	4.5288	4.6827	5.7349
H4	1.0975	1.7813	1.7748		2.1849	2.5189	3.0842	2.7404	2.5813	4.7967	5.7699	4.6212	4.0740	4.8828
C5	1.5374	2.1849	2.1764	2.1849		1.1022	1.1022	1.4676	2.1502	2.8740	3.8831	2.5544	2.5494	3.6932
H6	2.1646	3.0842	2.4934	2.5189	1.1022		1.7782	2.1197	2.8764	2.8754	3.8322	2.3743	2.8806	4.0628
H7	2.1646	2.5190	2.4933	3.0842	1.1022	1.7782		2.1197	2.8759	2.8766	3.8334	2.3760	2.8812	4.0632
N8	2.4685	2.7404	3.4181	2.7404	1.4676	2.1197	2.1197		1.0125	2.3551	3.2575	2.5981	1.3856	2.3170
H9	2.5578	2.5807	3.6352	2.5813	2.1502	2.8764	2.8759	1.0125		3.2462	4.0564	3.5975	2.0248	2.4768
N10	4.3780	4.7974	5.0166	4.7967	2.8740	2.8754	2.8766	2.3551	3.2462		1.0093	1.0086	1.3891	2.3166
H11	5.3825	5.7707	6.0231	5.7699	3.8831	3.8322	3.8334	3.2575	4.0564	1.0093		1.7423	2.0489	2.5087
H12	4.0873	4.6221	4.5288	4.6212	2.5544	2.3743	2.3760	2.5981	3.5975	1.0086	1.7423		2.1258	3.2401
C13	3.8119	4.0744	4.6827	4.0740	2.5494	2.8806	2.8812	1.3856	2.0248	1.3891	2.0489	2.1258		1.2616
O14	4.7681	4.8831	5.7349	4.8828	3.6932	4.0628	4.0632	2.3170	2.4768	2.3166	2.5087	3.2401	1.2616

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.062	C1	C5	H7	109.064
C1	C5	N8	110.441	H2	C1	H3	108.014
H2	C1	H4	108.491	H2	C1	C5	110.935
H3	C1	H4	108.018	H3	C1	C5	110.344
H4	C1	C5	110.934	C5	N8	H9	119.082
C5	N8	C13	126.614	H6	C5	H7	107.536
H6	C5	N8	110.334	H7	C5	N8	110.338
N8	C13	N10	116.153	N8	C13	O14	122.086
H9	N8	C13	114.304	N10	C13	O14	121.761
H11	N10	H12	119.409	H11	N10	C13	116.462
H12	N10	C13	124.130

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

using model chemistry: B3LYP/LANL2DZ

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	-0.662
2	H	0.213
3	H	0.212
4	H	0.213
5	C	-0.280
6	H	0.201
7	H	0.201
8	N	-0.364
9	H	0.328
10	N	-0.646
11	H	0.340
12	H	0.325
13	C	0.268
14	O	-0.348

	x	y	z	Total
	3.967	3.405	0.000	5.228
CHELPG
AIM
ESP

	x	y	z
x	9.012	0.330	-0.002
y	0.330	7.418	-0.000
z	-0.002	-0.000	4.745

<r²>	208.098
(<r²>)^1/2	14.426

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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