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	hartrees
Energy at 0K	-303.839730
Energy at 298.15K	-303.850035
Nuclear repulsion energy	244.446533

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3768	3586	47.15
2	A	3688	3510	41.48
3	A	3638	3463	27.48
4	A	3166	3014	19.29
5	A	3154	3002	25.05
6	A	3072	2924	19.49
7	A	3065	2917	26.03
8	A	3028	2882	45.05
9	A	1809	1722	612.25
10	A	1640	1561	195.09
11	A	1540	1466	3.68
12	A	1514	1441	4.95
13	A	1503	1431	9.56
14	A	1476	1405	148.90
15	A	1462	1392	153.15
16	A	1426	1357	22.60
17	A	1367	1301	16.60
18	A	1309	1246	1.36
19	A	1220	1161	21.22
20	A	1174	1118	1.22
21	A	1131	1077	16.37
22	A	1079	1027	14.95
23	A	1012	963	1.97
24	A	910	866	2.88
25	A	830	790	0.94
26	A	774	736	39.60
27	A	587	559	37.68
28	A	556	529	12.95
29	A	524	498	122.40
30	A	464	441	20.87
31	A	368	350	112.62
32	A	363	345	47.13
33	A	269	256	3.07
34	A	196	187	4.12
35	A	98	93	5.52
36	A	51	49	1.07

Atom	x (Å)	y (Å)	z (Å)
C1	-2.614	-0.227	0.033
H2	-2.674	-0.941	0.859
H3	-3.433	0.487	0.147
H4	-2.766	-0.768	-0.905
C5	-1.278	0.497	0.034
H6	-1.273	1.231	-0.783
H7	-1.156	1.052	0.973
N8	-0.192	-0.447	-0.143
H9	-0.396	-1.431	-0.070
N10	1.471	1.165	0.061
H11	2.457	1.342	-0.039
H12	0.860	1.858	-0.339
C13	1.144	-0.173	-0.015
O14	1.990	-1.056	0.053

	C1	H2	H3	H4	C5	H6	H7	N8	H9	N10	H11	H12	C13	O14
C1		1.0938	1.0919	1.0934	1.5194	2.1427	2.1553	2.4387	2.5263	4.3159	5.3090	4.0688	3.7587	4.6779
H2	1.0938		1.7664	1.7747	2.1672	3.0626	2.5076	2.7221	2.5091	4.7175	5.6876	4.6648	3.9914	4.7343
H3	1.0919	1.7664		1.7685	2.1577	2.4670	2.4871	3.3852	3.5984	4.9513	5.9547	4.5328	4.6267	5.6383
H4	1.0934	1.7747	1.7685		2.1667	2.4985	3.0711	2.7035	2.5983	4.7559	5.6992	4.5127	4.0533	4.8592
C5	1.5194	2.1672	2.1577	2.1667		1.0987	1.0979	1.4497	2.1227	2.8293	3.8304	2.5620	2.5132	3.6178
H6	2.1427	3.0626	2.4670	2.4985	1.0987		1.7695	2.0962	2.8922	2.8713	3.8050	2.2669	2.8983	4.0709
H7	2.1553	2.5076	2.4871	3.0711	1.0979	1.7695		2.1025	2.7985	2.7835	3.7636	2.5372	2.7867	3.8966
N8	2.4387	2.7221	3.3852	2.7035	1.4497	2.0962	2.1025		1.0078	2.3246	3.1980	2.5411	1.3694	2.2733
H9	2.5263	2.5091	3.5984	2.5983	2.1227	2.8922	2.7985	1.0078		3.2002	3.9787	3.5310	1.9891	2.4178
N10	4.3159	4.7175	4.9513	4.7559	2.8293	2.8713	2.7835	2.3246	3.2002		1.0069	1.0067	1.3792	2.2805
H11	5.3090	5.6876	5.9547	5.6992	3.8304	3.8050	3.7636	3.1980	3.9787	1.0069		1.7051	2.0049	2.4446
H12	4.0688	4.6648	4.5328	4.5127	2.5620	2.2669	2.5372	2.5411	3.5310	1.0067	1.7051		2.0759	3.1497
C13	3.7587	3.9914	4.6267	4.0533	2.5132	2.8983	2.7867	1.3694	1.9891	1.3792	2.0049	2.0759		1.2247
O14	4.6779	4.7343	5.6383	4.8592	3.6178	4.0709	3.8966	2.2733	2.4178	2.2805	2.4446	3.1497	1.2247

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	108.792	C1	C5	H7	109.823
C1	C5	N8	110.419	H2	C1	H3	107.834
H2	C1	H4	108.471	H2	C1	C5	111.011
H3	C1	H4	108.048	H3	C1	C5	110.367
H4	C1	C5	110.998	C5	N8	H9	118.379
C5	N8	C13	126.107	H6	C5	H7	107.334
H6	C5	N8	109.926	H7	C5	N8	110.479
N8	C13	N10	115.508	N8	C13	O14	122.308
H9	N8	C13	112.717	N10	C13	O14	122.168
H11	N10	H12	115.731	H11	N10	C13	113.421
H12	N10	C13	120.133

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

using model chemistry: mPW1PW91/6-31+G**

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	-0.677
2	H	0.183
3	H	0.179
4	H	0.185
5	C	-0.145
6	H	0.155
7	H	0.180
8	N	-0.449
9	H	0.336
10	N	-0.618
11	H	0.337
12	H	0.293
13	C	0.602
14	O	-0.561

	x	y	z	Total
	-3.566	2.946	-0.607	4.665
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>	202.642
(<r²>)^1/2	14.235

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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