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	hartrees
Energy at 0K	-303.799955
Energy at 298.15K	-303.810210
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3743	3585	42.36
2	A	3673	3518	37.47
3	A	3614	3461	22.00
4	A	3164	3031	19.78
5	A	3149	3017	25.30
6	A	3068	2939	18.30
7	A	3062	2933	24.07
8	A	3022	2895	45.95
9	A	1798	1722	588.94
10	A	1607	1540	209.19
11	A	1515	1451	1.84
12	A	1483	1420	10.57
13	A	1468	1406	53.51
14	A	1466	1405	147.44
15	A	1445	1384	55.32
16	A	1397	1339	16.95
17	A	1350	1293	15.05
18	A	1298	1243	0.42
19	A	1213	1162	18.58
20	A	1162	1113	0.82
21	A	1120	1073	13.39
22	A	1073	1028	15.74
23	A	1010	968	2.59
24	A	903	865	2.57
25	A	821	786	0.71
26	A	772	740	31.64
27	A	580	556	40.72
28	A	550	526	16.11
29	A	517	495	87.63
30	A	444	425	15.72
31	A	355	340	15.12
32	A	350	336	128.61
33	A	261	250	2.85
34	A	192	184	4.24
35	A	92	88	4.64
36	A	59	57	1.74

Atom	x (Å)	y (Å)	z (Å)
C1	-2.605	-0.227	0.041
H2	-2.660	-0.918	0.890
H3	-3.423	0.492	0.137
H4	-2.760	-0.797	-0.882
C5	-1.271	0.491	0.016
H6	-1.263	1.204	-0.823
H7	-1.141	1.074	0.939
N8	-0.190	-0.458	-0.134
H9	-0.394	-1.442	-0.072
N10	1.448	1.169	0.069
H11	2.430	1.361	-0.045
H12	0.822	1.848	-0.333
C13	1.142	-0.173	-0.013
O14	1.998	-1.044	0.048

	C1	H2	H3	H4	C5	H6	H7	N8	H9	N10	H11	H12	C13	O14
C1		1.0960	1.0940	1.0957	1.5147	2.1432	2.1545	2.4322	2.5247	4.2866	5.2799	4.0233	3.7472	4.6740
H2	1.0960		1.7713	1.7785	2.1630	3.0640	2.5054	2.7133	2.5166	4.6803	5.6548	4.6120	3.9779	4.7346
H3	1.0940	1.7713		1.7725	2.1555	2.4688	2.4884	3.3812	3.5999	4.9188	5.9204	4.4814	4.6159	5.6350
H4	1.0957	1.7785	1.7725		2.1636	2.4994	3.0721	2.6981	2.5817	4.7410	5.6826	4.4862	4.0454	4.8533
C5	1.5147	2.1630	2.1555	2.1636		1.1010	1.0995	1.4466	2.1246	2.8032	3.8027	2.5187	2.5032	3.6115
H6	2.1432	3.0640	2.4688	2.4994	1.1010		1.7718	2.0951	2.8845	2.8551	3.7780	2.2370	2.8878	4.0554
H7	2.1545	2.5054	2.4884	3.0721	1.0995	1.7718		2.0976	2.8121	2.7327	3.7150	2.4640	2.7698	3.8892
N8	2.4322	2.7133	3.3812	2.6981	1.4466	2.0951	2.0976		1.0072	2.3173	3.1904	2.5255	1.3669	2.2716
H9	2.5247	2.5166	3.5999	2.5817	2.1246	2.8845	2.8121	1.0072		3.1988	3.9793	3.5171	1.9931	2.4277
N10	4.2866	4.6803	4.9188	4.7410	2.8032	2.8551	2.7327	2.3173	3.1988		1.0070	1.0074	1.3794	2.2803
H11	5.2799	5.6548	5.9204	5.6826	3.8027	3.7780	3.7150	3.1904	3.9793	1.0070		1.7047	2.0037	2.4453
H12	4.0233	4.6120	4.4814	4.4862	2.5187	2.2370	2.4640	2.5255	3.5171	1.0074	1.7047		2.0712	3.1447
C13	3.7472	3.9779	4.6159	4.0454	2.5032	2.8878	2.7698	1.3669	1.9931	1.3794	2.0037	2.0712		1.2221
O14	4.6740	4.7346	5.6350	4.8533	3.6115	4.0554	3.8892	2.2716	2.4277	2.2803	2.4453	3.1447	1.2221

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.017	C1	C5	H7	109.984
C1	C5	N8	110.414	H2	C1	H3	107.961
H2	C1	H4	108.481	H2	C1	C5	110.872
H3	C1	H4	108.086	H3	C1	C5	110.398
H4	C1	C5	110.939	C5	N8	H9	118.868
C5	N8	C13	125.653	H6	C5	H7	107.251
H6	C5	N8	109.911	H7	C5	N8	110.202
N8	C13	N10	115.084	N8	C13	O14	122.568
H9	N8	C13	113.314	N10	C13	O14	122.328
H11	N10	H12	115.606	H11	N10	C13	113.281
H12	N10	C13	119.585

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

using model chemistry: B1B95/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	0.402
2	H	-0.164
3	H	-0.179
4	H	-0.148
5	C	1.389
6	H	-0.455
7	H	-0.437
8	N	-0.182
9	H	-0.169
10	N	0.043
11	H	-0.077
12	H	-0.042
13	C	0.584
14	O	-0.567

	x	y	z	Total
	-3.508	2.801	-0.605	4.530
CHELPG
AIM
ESP

	x	y	z
x	10.977	-0.125	0.106
y	-0.125	9.103	0.008
z	0.106	0.008	6.801

<r²>	201.489
(<r²>)^1/2	14.195

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

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

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