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	hartrees
Energy at 0K	-303.515066
Energy at 298.15K	-303.525362
Nuclear repulsion energy	242.317616

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3590	3531	22.07
2	A	3520	3462	19.29
3	A	3470	3413	7.91
4	A	3080	3029	19.86
5	A	3064	3013	27.59
6	A	2990	2941	19.65
7	A	2961	2912	37.00
8	A	2935	2887	42.03
9	A	1775	1746	376.53
10	A	1604	1578	133.82
11	A	1507	1482	2.16
12	A	1485	1460	6.35
13	A	1476	1451	7.46
14	A	1422	1398	10.74
15	A	1403	1380	210.16
16	A	1390	1367	41.00
17	A	1327	1305	23.72
18	A	1271	1250	5.96
19	A	1175	1156	18.12
20	A	1138	1119	1.16
21	A	1108	1090	28.21
22	A	1047	1030	16.04
23	A	974	958	1.11
24	A	881	866	1.56
25	A	805	792	1.64
26	A	744	732	67.04
27	A	595	585	55.07
28	A	578	568	144.17
29	A	534	526	23.62
30	A	486	478	44.61
31	A	394	388	80.25
32	A	351	345	0.23
33	A	268	264	2.69
34	A	189	186	2.23
35	A	118	116	7.59
36	A	55	54	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	-2.633	-0.221	0.014
H2	-2.701	-1.030	0.763
H3	-3.453	0.488	0.211
H4	-2.787	-0.661	-0.986
C5	-1.281	0.487	0.095
H6	-1.267	1.314	-0.644
H7	-1.149	0.949	1.095
N8	-0.196	-0.447	-0.203
H9	-0.394	-1.435	-0.044
N10	1.471	1.185	0.057
H11	2.471	1.343	-0.063
H12	0.888	1.843	-0.460
C13	1.155	-0.175	-0.024
O14	2.003	-1.065	0.080

	C1	H2	H3	H4	C5	H6	H7	N8	H9	N10	H11	H12	C13	O14
C1		1.1044	1.1020	1.1032	1.5280	2.1570	2.1770	2.4563	2.5477	4.3384	5.3385	4.1084	3.7879	4.7120
H2	1.1044		1.7819	1.7891	2.1824	3.0865	2.5371	2.7467	2.4776	4.7761	5.7500	4.7570	4.0269	4.7529
H3	1.1020	1.7819		1.7872	2.1754	2.4880	2.5110	3.4135	3.6227	4.9761	5.9919	4.5969	4.6613	5.6741
H4	1.1032	1.7891	1.7872		2.1805	2.5153	3.0994	2.7150	2.6862	4.7571	5.7023	4.4779	4.0867	4.9238
C5	1.5280	2.1824	2.1754	2.1805		1.1090	1.1094	1.4620	2.1215	2.8397	3.8516	2.6174	2.5268	3.6319
H6	2.1570	3.0865	2.4880	2.5153	1.1090		1.7803	2.1077	2.9461	2.8298	3.7831	2.2267	2.9098	4.1080
H7	2.1770	2.5371	2.5110	3.0994	1.1094	1.7803		2.1310	2.7483	2.8281	3.8209	2.7139	2.7968	3.8754
N8	2.4563	2.7467	3.4135	2.7150	1.4620	2.1077	2.1310		1.0198	2.3479	3.2156	2.5469	1.3899	2.3017
H9	2.5477	2.4776	3.6227	2.6862	2.1215	2.9461	2.7483	1.0198		3.2175	3.9907	3.5442	1.9965	2.4279
N10	4.3384	4.7761	4.9761	4.7571	2.8397	2.8298	2.8281	2.3479	3.2175		1.0192	1.0205	1.3985	2.3117
H11	5.3385	5.7500	5.9919	5.7023	3.8516	3.7831	3.8209	3.2156	3.9907	1.0192		1.7069	2.0097	2.4576
H12	4.1084	4.7570	4.5969	4.4779	2.6174	2.2267	2.7139	2.5469	3.5442	1.0205	1.7069		2.0817	3.1609
C13	3.7879	4.0269	4.6613	4.0867	2.5268	2.9098	2.7968	1.3899	1.9965	1.3985	2.0097	2.0817		1.2337
O14	4.7120	4.7529	5.6741	4.9238	3.6319	4.1080	3.8754	2.3017	2.4279	2.3117	2.4576	3.1609	1.2337

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	108.724	C1	C5	H7	110.254
C1	C5	N8	110.453	H2	C1	H3	107.723
H2	C1	H4	108.282	H2	C1	C5	110.979
H3	C1	H4	108.279	H3	C1	C5	110.564
H4	C1	C5	110.900	C5	N8	H9	116.343
C5	N8	C13	124.734	H6	C5	H7	106.745
H6	C5	N8	109.362	H7	C5	N8	111.199
N8	C13	N10	114.711	N8	C13	O14	122.528
H9	N8	C13	110.962	N10	C13	O14	122.747
H11	N10	H12	113.618	H11	N10	C13	111.497
H12	N10	C13	117.920

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

using model chemistry: PBEPBEultrafine/6-31G*

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	-0.517
2	H	0.171
3	H	0.174
4	H	0.178
5	C	-0.154
6	H	0.152
7	H	0.171
8	N	-0.565
9	H	0.329
10	N	-0.732
11	H	0.337
12	H	0.320
13	C	0.626
14	O	-0.491

	x	y	z	Total
	-2.915	2.437	-0.654	3.855
CHELPG
AIM
ESP

	x	y	z
x	9.506	-0.133	0.161
y	-0.133	7.731	-0.130
z	0.161	-0.130	5.000

<r²>	204.438
(<r²>)^1/2	14.298

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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