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	hartrees
Energy at 0K	-299.836233
Energy at 298.15K	-299.846160
Nuclear repulsion energy	237.704617

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3801	3356	0.03
2	A	3686	3255	1.32
3	A	3600	3179	2.59
4	A	3520	3108	0.41
5	A	3510	3100	0.66
6	A	3452	3048	2.14
7	A	3340	2950	0.82
8	A	3321	2933	9.91
9	A	1926	1701	108.14
10	A	1783	1574	24.06
11	A	1688	1490	2.32
12	A	1674	1478	3.98
13	A	1662	1468	3.09
14	A	1572	1388	6.12
15	A	1555	1373	8.77
16	A	1468	1296	12.90
17	A	1418	1252	143.47
18	A	1388	1225	43.10
19	A	1266	1118	12.20
20	A	1221	1078	13.12
21	A	1188	1049	39.94
22	A	1143	1009	15.66
23	A	1027	907	3.99
24	A	949	838	0.26
25	A	859	758	4.11
26	A	745	657	81.88
27	A	717	633	184.20
28	A	619	546	117.70
29	A	518	458	5.71
30	A	478	422	15.13
31	A	390	345	35.06
32	A	346	305	5.32
33	A	237	209	0.48
34	A	204	180	2.02
35	A	112	99	4.95
36	A	35	31	1.14

Atom	x (Å)	y (Å)	z (Å)
C1	-2.673	-0.139	-0.091
H2	-2.832	-1.177	0.230
H3	-3.449	0.488	0.369
H4	-2.781	-0.091	-1.182
C5	-1.273	0.355	0.337
H6	-1.134	1.402	0.020
H7	-1.191	0.332	1.443
N8	-0.216	-0.479	-0.321
H9	-0.372	-1.493	-0.101
N10	1.432	1.264	0.009
H11	2.457	1.422	-0.147
H12	0.914	1.751	-0.762
C13	1.182	-0.175	-0.038
O14	2.058	-1.047	0.134

	C1	H2	H3	H4	C5	H6	H7	N8	H9	N10	H11	H12	C13	O14
C1		1.0983	1.0980	1.0975	1.5449	2.1805	2.1843	2.4916	2.6703	4.3396	5.3626	4.1103	3.8561	4.8231
H2	1.0983		1.7808	1.7823	2.1883	3.0948	2.5381	2.7635	2.5027	4.9187	5.9053	4.8578	4.1464	4.8931
H3	1.0980	1.7808		1.7852	2.1799	2.5130	2.5050	3.4445	3.6896	4.9553	6.0013	4.6811	4.6959	5.7217
H4	1.0975	1.7823	1.7852		2.1859	2.5266	3.0977	2.7332	2.9893	4.5828	5.5490	4.1502	4.1256	5.1049
C5	1.5449	2.1883	2.1799	2.1859		1.1026	1.1093	1.4989	2.1020	2.8728	3.9098	2.8185	2.5397	3.6199
H6	2.1805	3.0948	2.5130	2.5266	1.1026		1.7809	2.1206	2.9956	2.5696	3.5947	2.2202	2.8024	4.0247
H7	2.1843	2.5381	2.5050	3.0977	1.1093	1.7809		2.1730	2.5273	3.1313	4.1259	3.3628	2.8430	3.7648
N8	2.4916	2.7635	3.4445	2.7332	1.4989	2.1206	2.1730		1.0490	2.4217	3.2846	2.5393	1.4586	2.3875
H9	2.6703	2.5027	3.6896	2.9893	2.1020	2.9956	2.5273	1.0490		3.2968	4.0622	3.5521	2.0388	2.4817
N10	4.3396	4.9187	4.9553	4.5828	2.8728	2.5696	3.1313	2.4217	3.2968		1.0486	1.0487	1.4615	2.3979
H11	5.3626	5.9053	6.0013	5.5490	3.9098	3.5947	4.1259	3.2846	4.0622	1.0486		1.6928	2.0462	2.5168
H12	4.1103	4.8578	4.6811	4.1502	2.8185	2.2202	3.3628	2.5393	3.5521	1.0487	1.6928		2.0754	3.1531
C13	3.8561	4.1464	4.6959	4.1256	2.5397	2.8024	2.8430	1.4586	2.0388	1.4615	2.0462	2.0754		1.2479
O14	4.8231	4.8931	5.7217	5.1049	3.6199	4.0247	3.7648	2.3875	2.4817	2.3979	2.5168	3.1531	1.2479

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.763	C1	C5	H7	109.673
C1	C5	N8	109.878	H2	C1	H3	108.350
H2	C1	H4	108.525	H2	C1	C5	110.624
H3	C1	H4	108.808	H3	C1	C5	109.989
H4	C1	C5	110.487	C5	N8	H9	109.920
C5	N8	C13	118.343	H6	C5	H7	107.250
H6	C5	N8	108.237	H7	C5	N8	111.979
N8	C13	N10	112.055	N8	C13	O14	123.620
H9	N8	C13	107.668	N10	C13	O14	124.324
H11	N10	H12	107.636	H11	N10	C13	108.081
H12	N10	C13	110.458

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

using model chemistry: B1B95/STO-3G

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	-0.228
2	H	0.078
3	H	0.083
4	H	0.086
5	C	-0.058
6	H	0.087
7	H	0.079
8	N	-0.319
9	H	0.186
10	N	-0.387
11	H	0.188
12	H	0.185
13	C	0.261
14	O	-0.240

	x	y	z	Total
	-1.574	1.187	-0.564	2.051
CHELPG
AIM
ESP

	x	y	z
x	5.648	-0.099	0.212
y	-0.099	4.555	-0.227
z	0.212	-0.227	2.355

<r²>	207.550
(<r²>)^1/2	14.407

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

using model chemistry: B1B95/STO-3G

States and conformations

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