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	hartrees
Energy at 0K	-302.212977
Energy at 298.15K	-302.223147
Nuclear repulsion energy	242.368555

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3690	3550	29.18
2	A	3586	3450	26.17
3	A	3564	3429	24.12
4	A	3132	3013	21.25
5	A	3125	3006	28.87
6	A	3059	2943	15.20
7	A	3017	2903	41.15
8	A	2995	2881	40.76
9	A	1763	1696	353.88
10	A	1670	1607	119.72
11	A	1594	1534	8.25
12	A	1572	1513	9.48
13	A	1562	1503	7.59
14	A	1478	1422	8.47
15	A	1456	1401	1.37
16	A	1412	1358	280.26
17	A	1381	1329	91.91
18	A	1331	1280	0.67
19	A	1204	1158	16.82
20	A	1196	1151	2.40
21	A	1110	1068	22.34
22	A	1058	1017	17.55
23	A	981	943	0.87
24	A	902	867	3.19
25	A	864	832	0.75
26	A	796	765	101.47
27	A	565	543	10.21
28	A	551	530	138.17
29	A	538	518	14.88
30	A	458	440	1.52
31	A	366	352	1.02
32	A	336	324	229.33
33	A	269	258	1.97
34	A	198	191	5.15
35	A	71	69	1.18
36	A	27	26	5.73

Atom	x (Å)	y (Å)	z (Å)
C1	2.638	-0.240	0.029
H2	2.751	-0.873	-0.858
H3	3.465	0.475	0.054
H4	2.694	-0.871	0.923
C5	1.289	0.498	-0.014
H6	1.202	1.143	0.873
H7	1.264	1.147	-0.903
N8	0.188	-0.469	-0.047
H9	0.406	-1.459	-0.065
N10	-1.451	1.180	0.014
H11	-2.428	1.435	0.045
H12	-0.756	1.908	-0.064
C13	-1.164	-0.172	-0.004
O14	-2.042	-1.049	0.020

	C1	H2	H3	H4	C5	H6	H7	N8	H9	N10	H11	H12	C13	O14
C1		1.0952	1.0941	1.0950	1.5387	2.1651	2.1636	2.4612	2.5447	4.3281	5.3357	4.0177	3.8021	4.7495
H2	1.0952		1.7770	1.7815	2.1747	3.0754	2.5084	2.7175	2.5437	4.7565	5.7411	4.5454	4.0671	4.8759
H3	1.0941	1.7770		1.7779	2.1779	2.4983	2.4926	3.4117	3.6214	4.9664	5.9710	4.4595	4.6742	5.7148
H4	1.0950	1.7815	1.7779		2.1740	2.5069	3.0740	2.7168	2.5612	4.7127	5.6854	4.5386	4.0285	4.8251
C5	1.5387	2.1747	2.1779	2.1740		1.1000	1.1009	1.4653	2.1473	2.8229	3.8333	2.4842	2.5421	3.6729
H6	2.1651	3.0754	2.4983	2.5069	1.1000		1.7770	2.1150	2.8779	2.7882	3.7345	2.3012	2.8448	4.0072
H7	2.1636	2.5084	2.4926	3.0740	1.1009	1.7770		2.1213	2.8681	2.8652	3.8223	2.3158	2.9051	4.0749
N8	2.4612	2.7175	3.4117	2.7168	1.4653	2.1150	2.1213		1.0131	2.3259	3.2374	2.5582	1.3849	2.3059
H9	2.5447	2.5437	3.6214	2.5612	2.1473	2.8779	2.8681	1.0131		3.2270	4.0516	3.5616	2.0301	2.4834
N10	4.3281	4.7565	4.9664	4.7127	2.8229	2.7882	2.8652	2.3259	3.2270		1.0106	1.0095	1.3823	2.3064
H11	5.3357	5.7411	5.9710	5.6854	3.8333	3.7345	3.8223	3.2374	4.0516	1.0106		1.7411	2.0456	2.5143
H12	4.0177	4.5454	4.4595	4.5386	2.4842	2.3012	2.3158	2.5582	3.5616	1.0095	1.7411		2.1208	3.2263
C13	3.8021	4.0671	4.6742	4.0285	2.5421	2.8448	2.9051	1.3849	2.0301	1.3823	2.0456	2.1208		1.2419
O14	4.7495	4.8759	5.7148	4.8251	3.6729	4.0072	4.0749	2.3059	2.4834	2.3064	2.5143	3.2263	1.2419

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.149	C1	C5	H7	108.979
C1	C5	N8	110.011	H2	C1	H3	108.518
H2	C1	H4	108.860	H2	C1	C5	110.175
H3	C1	H4	108.614	H3	C1	C5	110.493
H4	C1	C5	110.133	C5	N8	H9	118.955
C5	N8	C13	126.201	H6	C5	H7	107.689
H6	C5	N8	110.255	H7	C5	N8	110.706
N8	C13	N10	114.390	N8	C13	O14	122.676
H9	N8	C13	114.792	N10	C13	O14	122.933
H11	N10	H12	119.052	H11	N10	C13	116.634
H12	N10	C13	124.179

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

using model chemistry: B3LYP/3-21G*

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	-0.576
2	H	0.203
3	H	0.201
4	H	0.204
5	C	-0.195
6	H	0.196
7	H	0.192
8	N	-0.710
9	H	0.319
10	N	-0.780
11	H	0.318
12	H	0.307
13	C	0.862
14	O	-0.541

	x	y	z	Total
	3.265	2.860	-0.106	4.341
CHELPG
AIM
ESP

	x	y	z
x	8.305	0.215	-0.093
y	0.215	6.825	-0.005
z	-0.093	-0.005	3.985

<r²>	204.992
(<r²>)^1/2	14.318

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

using model chemistry: B3LYP/3-21G*

States and conformations

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