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	hartrees
Energy at 0K	-302.106046
Energy at 298.15K	-302.116314
Nuclear repulsion energy	242.921575

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3721	3577	37.52
2	A	3617	3477	32.28
3	A	3592	3452	27.89
4	A	3146	3024	17.83
5	A	3138	3017	25.18
6	A	3063	2944	14.49
7	A	3027	2909	41.61
8	A	3001	2885	36.77
9	A	1777	1708	369.66
10	A	1669	1604	131.44
11	A	1586	1524	7.07
12	A	1566	1505	10.32
13	A	1556	1495	9.03
14	A	1478	1420	15.27
15	A	1453	1397	8.33
16	A	1428	1372	316.34
17	A	1379	1325	44.51
18	A	1330	1279	0.96
19	A	1213	1166	18.82
20	A	1193	1147	2.40
21	A	1117	1074	13.42
22	A	1064	1023	15.34
23	A	993	955	0.57
24	A	909	874	4.04
25	A	865	831	0.97
26	A	804	773	112.02
27	A	566	544	7.66
28	A	557	535	162.91
29	A	541	520	13.27
30	A	471	452	0.27
31	A	366	352	0.01
32	A	352	339	224.85
33	A	274	263	0.74
34	A	198	190	5.13
35	A	85	82	0.92
36	A	29	28	5.40

Atom	x (Å)	y (Å)	z (Å)
C1	2.629	-0.240	0.001
H2	2.715	-0.872	-0.891
H3	3.458	0.476	0.001
H4	2.714	-0.872	0.892
C5	1.283	0.496	-0.000
H6	1.227	1.142	0.890
H7	1.228	1.142	-0.890
N8	0.188	-0.470	-0.001
H9	0.406	-1.459	-0.001
N10	-1.442	1.178	0.000
H11	-2.419	1.437	0.001
H12	-0.742	1.905	-0.001
C13	-1.160	-0.171	-0.000
O14	-2.041	-1.046	0.000

	C1	H2	H3	H4	C5	H6	H7	N8	H9	N10	H11	H12	C13	O14
C1		1.0960	1.0949	1.0960	1.5344	2.1605	2.1605	2.4516	2.5353	4.3116	5.3191	3.9959	3.7897	4.7387
H2	1.0960		1.7784	1.7834	2.1713	3.0727	2.5034	2.7087	2.5432	4.7203	5.6990	4.5225	4.0372	4.8414
H3	1.0949	1.7784		1.7784	2.1751	2.4920	2.4920	3.4033	3.6132	4.9503	5.9545	4.4365	4.6626	5.7049
H4	1.0960	1.7834	1.7784		2.1712	2.5034	3.0727	2.7087	2.5436	4.7194	5.6980	4.5223	4.0365	4.8405
C5	1.5344	2.1713	2.1751	2.1712		1.1016	1.1016	1.4595	2.1421	2.8094	3.8192	2.4670	2.5318	3.6633
H6	2.1605	3.0727	2.4920	2.5034	1.1016		1.7800	2.1147	2.8696	2.8140	3.7640	2.2919	2.8659	4.0320
H7	2.1605	2.5034	2.4920	3.0727	1.1016	1.7800		2.1148	2.8693	2.8154	3.7656	2.2923	2.8670	4.0331
N8	2.4516	2.7087	3.4033	2.7087	1.4595	2.1147	2.1148		1.0124	2.3189	3.2301	2.5507	1.3811	2.3021
H9	2.5353	2.5432	3.6132	2.5436	2.1421	2.8696	2.8693	1.0124		3.2205	4.0453	3.5542	2.0275	2.4811
N10	4.3116	4.7203	4.9503	4.7194	2.8094	2.8140	2.8154	2.3189	3.2205		1.0099	1.0089	1.3784	2.3032
H11	5.3191	5.6990	5.9545	5.6980	3.8192	3.7640	3.7656	3.2301	4.0453	1.0099		1.7404	2.0419	2.5115
H12	3.9959	4.5225	4.4365	4.5223	2.4670	2.2919	2.2923	2.5507	3.5542	1.0089	1.7404		2.1171	3.2236
C13	3.7897	4.0372	4.6626	4.0365	2.5318	2.8659	2.8670	1.3811	2.0275	1.3784	2.0419	2.1171		1.2415
O14	4.7387	4.8414	5.7049	4.8405	3.6633	4.0320	4.0331	2.3021	2.4811	2.3032	2.5115	3.2236	1.2415

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	108.992	C1	C5	H7	108.990
C1	C5	N8	109.918	H2	C1	H3	108.530
H2	C1	H4	108.899	H2	C1	C5	110.155
H3	C1	H4	108.532	H3	C1	C5	110.523
H4	C1	C5	110.154	C5	N8	H9	119.021
C5	N8	C13	126.054	H6	C5	H7	107.788
H6	C5	N8	110.546	H7	C5	N8	110.554
N8	C13	N10	114.347	N8	C13	O14	122.666
H9	N8	C13	114.924	N10	C13	O14	122.987
H11	N10	H12	119.107	H11	N10	C13	116.668
H12	N10	C13	124.224

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

using model chemistry: B3PW91/3-21G

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	-0.641
2	H	0.226
3	H	0.224
4	H	0.226
5	C	-0.241
6	H	0.217
7	H	0.217
8	N	-0.738
9	H	0.339
10	N	-0.820
11	H	0.337
12	H	0.326
13	C	0.879
14	O	-0.550

	x	y	z	Total
	3.345	2.912	-0.002	4.434
CHELPG
AIM
ESP

<r²>	203.875
(<r²>)^1/2	14.278

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

using model chemistry: B3PW91/3-21G

States and conformations

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