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	hartrees
Energy at 0K	-303.831307
Energy at 298.15K	-303.841506
HF Energy	-303.831307
Nuclear repulsion energy	243.374468

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3633	3578	29.88
2	A	3567	3513	25.05
3	A	3514	3460	9.81
4	A	3065	3018	25.53
5	A	3051	3004	32.62
6	A	2984	2939	23.93
7	A	2959	2913	31.25
8	A	2937	2892	47.56
9	A	1717	1691	508.10
10	A	1595	1571	129.59
11	A	1499	1476	3.30
12	A	1475	1452	5.09
13	A	1467	1444	6.08
14	A	1429	1407	7.13
15	A	1387	1366	36.82
16	A	1382	1361	234.35
17	A	1338	1318	41.61
18	A	1279	1260	2.49
19	A	1165	1147	14.09
20	A	1143	1125	0.80
21	A	1098	1081	42.54
22	A	1038	1022	16.33
23	A	966	951	2.16
24	A	874	861	2.28
25	A	811	799	0.97
26	A	743	732	27.33
27	A	576	567	42.47
28	A	539	531	9.27
29	A	509	501	115.01
30	A	465	458	20.88
31	A	371	365	106.36
32	A	356	351	3.33
33	A	260	256	2.09
34	A	194	191	3.52
35	A	96	95	5.01
36	A	41	40	0.50

Atom	x (Å)	y (Å)	z (Å)
C1	-2.628	-0.225	0.010
H2	-2.698	-0.980	0.800
H3	-3.446	0.487	0.152
H4	-2.768	-0.720	-0.956
C5	-1.285	0.494	0.064
H6	-1.258	1.263	-0.721
H7	-1.173	1.010	1.028
N8	-0.193	-0.451	-0.142
H9	-0.398	-1.432	-0.028
N10	1.476	1.175	0.055
H11	2.458	1.353	-0.089
H12	0.854	1.854	-0.360
C13	1.152	-0.175	-0.017
O14	2.001	-1.058	0.054

	C1	H2	H3	H4	C5	H6	H7	N8	H9	N10	H11	H12	C13	O14
C1		1.0955	1.0934	1.0947	1.5242	2.1504	2.1630	2.4508	2.5362	4.3361	5.3261	4.0724	3.7807	4.7042
H2	1.0955		1.7697	1.7764	2.1707	3.0692	2.5180	2.7285	2.4858	4.7562	5.7290	4.6902	4.0174	4.7591
H3	1.0934	1.7697		1.7733	2.1630	2.4805	2.4915	3.3988	3.6063	4.9704	5.9721	4.5414	4.6488	5.6632
H4	1.0947	1.7764	1.7733		2.1712	2.5034	3.0782	2.7146	2.6428	4.7565	5.6888	4.4838	4.0679	4.8869
C5	1.5242	2.1707	2.1630	2.1712		1.0996	1.0995	1.4588	2.1223	2.8433	3.8433	2.5702	2.5285	3.6342
H6	2.1504	3.0692	2.4805	2.5034	1.0996		1.7699	2.0996	2.9126	2.8430	3.7704	2.2232	2.8937	4.0756
H7	2.1630	2.5180	2.4915	3.0782	1.0995	1.7699		2.1132	2.7717	2.8264	3.8144	2.5978	2.8114	3.9121
N8	2.4508	2.7285	3.3988	2.7146	1.4588	2.0996	2.1132		1.0090	2.3382	3.2069	2.5411	1.3784	2.2847
H9	2.5362	2.4858	3.6063	2.6428	2.1223	2.9126	2.7717	1.0090		3.2123	3.9903	3.5327	1.9961	2.4301
N10	4.3361	4.7562	4.9704	4.7565	2.8433	2.8430	2.8264	2.3382	3.2123		1.0088	1.0092	1.3908	2.2945
H11	5.3261	5.7290	5.9721	5.6888	3.8433	3.7704	3.8144	3.2069	3.9903	1.0088		1.7016	2.0117	2.4583
H12	4.0724	4.6902	4.5414	4.4838	2.5702	2.2232	2.5978	2.5411	3.5327	1.0092	1.7016		2.0796	3.1570
C13	3.7807	4.0174	4.6488	4.0679	2.5285	2.8937	2.8114	1.3784	1.9961	1.3908	2.0117	2.0796		1.2269
O14	4.7042	4.7591	5.6632	4.8869	3.6342	4.0756	3.9121	2.2847	2.4301	2.2945	2.4583	3.1570	1.2269

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.009	C1	C5	H7	110.003
C1	C5	N8	110.467	H2	C1	H3	107.902
H2	C1	H4	108.409	H2	C1	C5	110.846
H3	C1	H4	108.283	H3	C1	C5	110.364
H4	C1	C5	110.937	C5	N8	H9	117.471
C5	N8	C13	126.019	H6	C5	H7	107.186
H6	C5	N8	109.505	H7	C5	N8	110.598
N8	C13	N10	115.201	N8	C13	O14	122.447
H9	N8	C13	112.538	N10	C13	O14	122.336
H11	N10	H12	114.965	H11	N10	C13	112.970
H12	N10	C13	119.258

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

using model chemistry: B97D3/aug-cc-pVTZ

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	-0.487
2	H	0.163
3	H	0.097
4	H	0.166
5	C	0.102
6	H	0.113
7	H	0.098
8	N	0.129
9	H	0.010
10	N	-0.054
11	H	0.012
12	H	0.085
13	C	0.247
14	O	-0.681

	x	y	z	Total
	-3.375	2.712	-0.554	4.365
CHELPG
AIM
ESP

	x	y	z
x	11.677	-0.071	0.088
y	-0.071	9.677	0.024
z	0.088	0.024	7.152

<r²>	204.374
(<r²>)^1/2	14.296

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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