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	hartrees
Energy at 0K	-302.100350
Energy at 298.15K	-302.111125
Nuclear repulsion energy	245.644764

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3937	3585	45.20
2	A	3850	3506	37.35
3	A	3813	3472	38.03
4	A	3253	2962	40.86
5	A	3242	2952	54.92
6	A	3195	2909	25.04
7	A	3172	2888	16.67
8	A	3164	2881	54.18
9	A	1911	1740	698.23
10	A	1763	1605	189.40
11	A	1636	1490	2.98
12	A	1612	1468	12.00
13	A	1592	1450	12.17
14	A	1587	1445	12.66
15	A	1544	1406	275.89
16	A	1527	1391	28.51
17	A	1474	1342	26.96
18	A	1404	1278	5.23
19	A	1290	1175	17.55
20	A	1251	1139	2.89
21	A	1218	1109	44.77
22	A	1149	1047	12.27
23	A	1059	964	3.66
24	A	962	876	2.85
25	A	880	801	9.95
26	A	862	785	56.01
27	A	643	585	59.25
28	A	607	553	12.83
29	A	565	514	108.60
30	A	525	478	43.01
31	A	408	372	140.03
32	A	385	351	5.03
33	A	289	263	1.93
34	A	214	195	3.31
35	A	115	105	7.08
36	A	68	62	0.46

Atom	x (Å)	y (Å)	z (Å)
C1	-2.615	-0.210	-0.016
H2	-2.704	-1.027	0.703
H3	-3.422	0.495	0.177
H4	-2.745	-0.617	-1.019
C5	-1.270	0.488	0.117
H6	-1.232	1.313	-0.597
H7	-1.171	0.916	1.117
N8	-0.191	-0.446	-0.161
H9	-0.383	-1.414	-0.020
N10	1.484	1.154	0.030
H11	2.462	1.314	-0.077
H12	0.890	1.828	-0.397
C13	1.140	-0.174	-0.020
O14	1.965	-1.048	0.068

	C1	H2	H3	H4	C5	H6	H7	N8	H9	N10	H11	H12	C13	O14
C1		1.0913	1.0894	1.0902	1.5216	2.1379	2.1531	2.4396	2.5354	4.3206	5.3011	4.0723	3.7552	4.6562
H2	1.0913		1.7631	1.7702	2.1670	3.0545	2.5089	2.7203	2.4616	4.7698	5.7250	4.7197	4.0036	4.7118
H3	1.0894	1.7631		1.7681	2.1537	2.4630	2.4758	3.3824	3.5942	4.9531	5.9465	4.5499	4.6155	5.6047
H4	1.0902	1.7702	1.7681		2.1650	2.4885	3.0640	2.6995	2.6848	4.7035	5.6325	4.4246	4.0355	4.8520
C5	1.5216	2.1670	2.1537	2.1650		1.0912	1.0922	1.4531	2.1023	2.8347	3.8267	2.5928	2.5027	3.5806
H6	2.1379	3.0545	2.4630	2.4885	1.0912		1.7601	2.0889	2.9127	2.7920	3.7299	2.1923	2.8578	4.0284
H7	2.1531	2.5089	2.4758	3.0640	1.0922	1.7601		2.1084	2.7088	2.8791	3.8449	2.7150	2.7968	3.8456
N8	2.4396	2.7203	3.3824	2.6995	1.4531	2.0889	2.1084		0.9969	2.3240	3.1843	2.5282	1.3658	2.2498
H9	2.5354	2.4616	3.5942	2.6848	2.1023	2.9127	2.7088	0.9969		3.1750	3.9414	3.5027	1.9639	2.3776
N10	4.3206	4.7698	4.9531	4.7035	2.8347	2.7920	2.8791	2.3240	3.1750		0.9964	0.9951	1.3724	2.2536
H11	5.3011	5.7250	5.9465	5.6325	3.8267	3.7299	3.8449	3.1843	3.9414	0.9964		1.6846	1.9908	2.4176
H12	4.0723	4.7197	4.5499	4.4246	2.5928	2.1923	2.7150	2.5282	3.5027	0.9951	1.6846		2.0521	3.1048
C13	3.7552	4.0036	4.6155	4.0355	2.5027	2.8578	2.7968	1.3658	1.9639	1.3724	1.9908	2.0521		1.2047
O14	4.6562	4.7118	5.6047	4.8520	3.5806	4.0284	3.8456	2.2498	2.3776	2.2536	2.4176	3.1048	1.2047

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	108.702	C1	C5	H7	109.832
C1	C5	N8	110.173	H2	C1	H3	107.899
H2	C1	H4	108.475	H2	C1	C5	110.992
H3	C1	H4	108.427	H3	C1	C5	110.051
H4	C1	C5	110.903	C5	N8	H9	116.979
C5	N8	C13	125.175	H6	C5	H7	107.442
H6	C5	N8	109.554	H7	C5	N8	111.068
N8	C13	N10	116.145	N8	C13	O14	122.024
H9	N8	C13	111.494	N10	C13	O14	121.828
H11	N10	H12	115.535	H11	N10	C13	113.418
H12	N10	C13	119.311

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

using model chemistry: HF/aug-cc-pVDZ

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	0.242
2	H	-0.066
3	H	-0.061
4	H	-0.020
5	C	0.931
6	H	-0.257
7	H	-0.220
8	N	-0.486
9	H	-0.103
10	N	-0.162
11	H	-0.035
12	H	-0.008
13	C	0.981
14	O	-0.737

	x	y	z	Total
	-3.425	3.012	-0.517	4.590
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	201.523
(<r²>)^1/2	14.196

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

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