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	hartrees
Energy at 0K	-303.904596
Energy at 298.15K	-303.915082
Nuclear repulsion energy	243.278303

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3658	3548	26.04
2	A	3584	3476	21.97
3	A	3541	3434	13.68
4	A	3121	3027	22.41
5	A	3105	3012	31.30
6	A	3033	2942	21.27
7	A	3018	2928	36.40
8	A	2988	2898	45.28
9	A	1808	1754	443.17
10	A	1603	1555	141.67
11	A	1504	1459	2.36
12	A	1478	1433	1.87
13	A	1466	1422	7.46
14	A	1451	1408	27.72
15	A	1431	1388	227.76
16	A	1401	1359	16.46
17	A	1352	1312	26.86
18	A	1290	1252	7.55
19	A	1195	1159	18.22
20	A	1151	1116	2.00
21	A	1127	1093	34.58
22	A	1067	1035	15.28
23	A	993	963	2.13
24	A	899	872	1.69
25	A	820	795	0.91
26	A	780	757	56.23
27	A	614	596	49.44
28	A	580	563	86.30
29	A	551	534	56.37
30	A	500	485	49.19
31	A	399	387	75.36
32	A	360	349	0.51
33	A	279	271	2.30
34	A	197	191	2.04
35	A	117	114	7.39
36	A	66	64	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	-2.628	-0.209	-0.021
H2	-2.724	-1.064	0.669
H3	-3.446	0.494	0.203
H4	-2.762	-0.581	-1.049
C5	-1.274	0.474	0.140
H6	-1.230	1.343	-0.542
H7	-1.169	0.873	1.168
N8	-0.195	-0.452	-0.187
H9	-0.383	-1.436	-0.015
N10	1.469	1.180	0.037
H11	2.464	1.339	-0.092
H12	0.883	1.825	-0.483
C13	1.152	-0.174	-0.025
O14	1.994	-1.054	0.078

	C1	H2	H3	H4	C5	H6	H7	N8	H9	N10	H11	H12	C13	O14
C1		1.1033	1.1007	1.1018	1.5247	2.1523	2.1711	2.4507	2.5590	4.3267	5.3224	4.0843	3.7803	4.7003
H2	1.1033		1.7791	1.7852	2.1786	3.0807	2.5338	2.7388	2.4672	4.7977	5.7677	4.7634	4.0369	4.7552
H3	1.1007	1.7791		1.7864	2.1726	2.4867	2.5023	3.4077	3.6267	4.9655	5.9769	4.5809	4.6515	5.6573
H4	1.1018	1.7852	1.7864		2.1770	2.5109	3.0931	2.7102	2.7311	4.7096	5.6486	4.4042	4.0656	4.9104
C5	1.5247	2.1786	2.1726	2.1770		1.1056	1.1075	1.4590	2.1131	2.8348	3.8438	2.6212	2.5164	3.6083
H6	2.1523	3.0807	2.4867	2.5109	1.1056		1.7740	2.1024	2.9527	2.7658	3.7213	2.1688	2.8710	4.0652
H7	2.1711	2.5338	2.5023	3.0931	1.1075	1.7740		2.1304	2.7103	2.8862	3.8725	2.8006	2.8111	3.8603
N8	2.4507	2.7388	3.4077	2.7102	1.4590	2.1024	2.1304		1.0160	2.3420	3.2077	2.5377	1.3852	2.2861
H9	2.5590	2.4672	3.6267	2.7311	2.1131	2.9527	2.7103	1.0160		3.2055	3.9761	3.5298	1.9870	2.4095
N10	4.3267	4.7977	4.9655	4.7096	2.8348	2.7658	2.8862	2.3420	3.2055		1.0153	1.0154	1.3918	2.2946
H11	5.3224	5.7677	5.9769	5.6486	3.8438	3.7213	3.8725	3.2077	3.9761	1.0153		1.6993	2.0036	2.4442
H12	4.0843	4.7634	4.5809	4.4042	2.6212	2.1688	2.8006	2.5377	3.5298	1.0154	1.6993		2.0687	3.1367
C13	3.7803	4.0369	4.6515	4.0656	2.5164	2.8710	2.8111	1.3852	1.9870	1.3918	2.0036	2.0687		1.2224
O14	4.7003	4.7552	5.6573	4.9104	3.6083	4.0652	3.8603	2.2861	2.4095	2.2946	2.4442	3.1367	1.2224

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	108.776	C1	C5	H7	110.128
C1	C5	N8	110.428	H2	C1	H3	107.653
H2	C1	H4	108.106	H2	C1	C5	110.976
H3	C1	H4	108.397	H3	C1	C5	110.654
H4	C1	C5	110.936	C5	N8	H9	116.105
C5	N8	C13	124.430	H6	C5	H7	106.562
H6	C5	N8	109.355	H7	C5	N8	111.480
N8	C13	N10	114.999	N8	C13	O14	122.376
H9	N8	C13	110.750	N10	C13	O14	122.614
H11	N10	H12	113.605	H11	N10	C13	111.736
H12	N10	C13	117.640

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

using model chemistry: B3LYP/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	-0.040
2	H	0.030
3	H	0.028
4	H	0.033
5	C	0.048
6	H	0.018
7	H	0.023
8	N	-0.166
9	H	0.093
10	N	-0.117
11	H	0.099
12	H	0.088
13	C	0.152
14	O	-0.290

	x	y	z	Total
	-2.846	2.510	-0.594	3.841
CHELPG
AIM
ESP

	x	y	z
x	9.437	-0.051	0.084
y	-0.051	7.689	-0.126
z	0.084	-0.126	5.220

<r²>	203.424
(<r²>)^1/2	14.263

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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