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	hartrees
Energy at 0K	-301.969639
Energy at 298.15K	-301.980533
Nuclear repulsion energy	243.836252

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4028	3627	60.86
2	A	3897	3509	48.84
3	A	3875	3489	64.09
4	A	3299	2970	53.57
5	A	3293	2965	68.53
6	A	3233	2911	43.17
7	A	3207	2888	24.06
8	A	3197	2879	71.85
9	A	1840	1657	520.52
10	A	1793	1614	342.48
11	A	1689	1521	7.17
12	A	1653	1489	18.52
13	A	1645	1481	9.50
14	A	1616	1455	49.63
15	A	1575	1418	190.68
16	A	1573	1416	221.45
17	A	1515	1364	27.75
18	A	1431	1288	0.01
19	A	1305	1175	19.82
20	A	1294	1165	5.97
21	A	1217	1096	33.20
22	A	1165	1049	13.03
23	A	1071	965	0.92
24	A	969	872	3.62
25	A	917	825	1.27
26	A	866	780	208.21
27	A	621	559	273.66
28	A	613	552	10.64
29	A	596	536	9.95
30	A	576	519	25.44
31	A	479	431	170.27
32	A	389	350	0.08
33	A	281	253	0.03
34	A	215	194	7.59
35	A	129	116	1.37
36	A	79	71	0.88

Atom	x (Å)	y (Å)	z (Å)
C1	2.634	-0.229	0.000
H2	2.732	-0.854	-0.880
H3	3.450	0.482	0.001
H4	2.731	-0.855	0.880
C5	1.292	0.506	-0.000
H6	1.233	1.143	0.878
H7	1.234	1.144	-0.877
N8	0.191	-0.454	-0.001
H9	0.398	-1.427	-0.001
N10	-1.495	1.157	0.000
H11	-2.467	1.363	-0.000
H12	-0.844	1.903	-0.001
C13	-1.144	-0.166	-0.000
O14	-2.004	-1.061	0.000

	C1	H2	H3	H4	C5	H6	H7	N8	H9	N10	H11	H12	C13	O14
C1		1.0840	1.0831	1.0840	1.5304	2.1482	2.1484	2.4526	2.5362	4.3557	5.3431	4.0792	3.7782	4.7113
H2	1.0840		1.7543	1.7602	2.1681	3.0539	2.4977	2.7181	2.5592	4.7639	5.7201	4.6005	4.0341	4.8216
H3	1.0831	1.7543		1.7543	2.1585	2.4740	2.4740	3.3907	3.6001	4.9914	5.9820	4.5230	4.6396	5.6679
H4	1.0840	1.7602	1.7543		2.1681	2.4975	3.0540	2.7182	2.5587	4.7633	5.7195	4.6005	4.0333	4.8205
C5	1.5304	2.1681	2.1585	2.1681		1.0859	1.0859	1.4608	2.1303	2.8622	3.8548	2.5517	2.5268	3.6491
H6	2.1482	3.0539	2.4740	2.4975	1.0859		1.7547	2.0998	2.8418	2.8661	3.8088	2.3797	2.8520	4.0128
H7	2.1484	2.4977	2.4740	3.0540	1.0859	1.7547		2.0998	2.8425	2.8671	3.8096	2.3794	2.8531	4.0142
N8	2.4526	2.7181	3.3907	2.7182	1.4608	2.0998	2.0998		0.9949	2.3329	3.2198	2.5746	1.3662	2.2773
H9	2.5362	2.5592	3.6001	2.5587	2.1303	2.8418	2.8425	0.9949		3.2042	3.9992	3.5545	1.9925	2.4299
N10	4.3557	4.7639	4.9914	4.7633	2.8622	2.8661	2.8671	2.3329	3.2042		0.9928	0.9902	1.3690	2.2753
H11	5.3431	5.7201	5.9820	5.7195	3.8548	3.8088	3.8096	3.2198	3.9992	0.9928		1.7103	2.0215	2.4671
H12	4.0792	4.6005	4.5230	4.6005	2.5517	2.3797	2.3794	2.5746	3.5545	0.9902	1.7103		2.0904	3.1823
C13	3.7782	4.0341	4.6396	4.0333	2.5268	2.8520	2.8531	1.3662	1.9925	1.3690	2.0215	2.0904		1.2408
O14	4.7113	4.8216	5.6679	4.8205	3.6491	4.0128	4.0142	2.2773	2.4299	2.2753	2.4671	3.1823	1.2408

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.211	C1	C5	H7	109.222
C1	C5	N8	110.138	H2	C1	H3	108.101
H2	C1	H4	108.555	H2	C1	C5	110.898
H3	C1	H4	108.101	H3	C1	C5	110.191
H4	C1	C5	110.900	C5	N8	H9	119.124
C5	N8	C13	126.685	H6	C5	H7	107.793
H6	C5	N8	110.215	H7	C5	N8	110.216
N8	C13	N10	117.066	N8	C13	O14	121.671
H9	N8	C13	114.191	N10	C13	O14	121.263
H11	N10	H12	119.199	H11	N10	C13	116.821
H12	N10	C13	123.980

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

using model chemistry: HF/SDD

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	-0.597
2	H	0.191
3	H	0.192
4	H	0.191
5	C	-0.153
6	H	0.184
7	H	0.184
8	N	-0.616
9	H	0.391
10	N	-0.840
11	H	0.397
12	H	0.381
13	C	0.600
14	O	-0.505

	x	y	z	Total
	4.244	3.775	-0.002	5.680
CHELPG
AIM
ESP

<r²>	205.118
(<r²>)^1/2	14.322

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

using model chemistry: HF/SDD

States and conformations

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