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	hartrees
Energy at 0K	-303.699057
Energy at 298.15K	-303.709389
HF Energy	-303.699057
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3607	3537	19.17
2	A	3539	3469	16.69
3	A	3487	3418	7.16
4	A	3085	3025	29.23
5	A	3070	3010	39.24
6	A	2997	2938	25.99
7	A	2977	2918	42.12
8	A	2951	2893	47.76
9	A	1778	1743	388.21
10	A	1628	1596	122.83
11	A	1526	1497	2.55
12	A	1505	1476	5.42
13	A	1497	1468	6.10
14	A	1446	1417	8.45
15	A	1413	1386	3.83
16	A	1401	1373	247.41
17	A	1349	1323	42.35
18	A	1290	1264	5.58
19	A	1178	1155	15.78
20	A	1151	1128	1.60
21	A	1116	1094	44.99
22	A	1049	1029	13.56
23	A	973	954	1.39
24	A	885	867	1.04
25	A	817	801	1.02
26	A	751	737	75.34
27	A	605	593	39.70
28	A	586	575	159.70
29	A	542	531	29.63
30	A	490	481	48.25
31	A	399	391	72.78
32	A	358	351	0.23
33	A	272	267	2.49
34	A	194	191	2.17
35	A	114	112	7.70
36	A	46	45	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	-2.632	-0.220	0.014
H2	-2.696	-1.036	0.750
H3	-3.448	0.486	0.221
H4	-2.787	-0.645	-0.988
C5	-1.280	0.488	0.101
H6	-1.265	1.320	-0.624
H7	-1.143	0.932	1.103
N8	-0.196	-0.445	-0.214
H9	-0.394	-1.428	-0.052
N10	1.473	1.183	0.055
H11	2.469	1.339	-0.062
H12	0.897	1.836	-0.468
C13	1.154	-0.176	-0.025
O14	1.997	-1.065	0.086

	C1	H2	H3	H4	C5	H6	H7	N8	H9	N10	H11	H12	C13	O14
C1		1.1006	1.0984	1.0993	1.5291	2.1560	2.1751	2.4574	2.5440	4.3389	5.3350	4.1128	3.7864	4.7065
H2	1.1006		1.7774	1.7837	2.1793	3.0801	2.5317	2.7440	2.4692	4.7741	5.7431	4.7584	4.0202	4.7405
H3	1.0984	1.7774		1.7828	2.1720	2.4855	2.5082	3.4108	3.6142	4.9735	5.9854	4.6023	4.6557	5.6635
H4	1.0993	1.7837	1.7828		2.1771	2.5118	3.0920	2.7112	2.6854	4.7515	5.6936	4.4714	4.0832	4.9207
C5	1.5291	2.1793	2.1720	2.1771		1.1040	1.1046	1.4642	2.1157	2.8398	3.8478	2.6229	2.5252	3.6260
H6	2.1560	3.0801	2.4855	2.5118	1.1040		1.7744	2.1042	2.9386	2.8245	3.7761	2.2282	2.9062	4.1027
H7	2.1751	2.5317	2.5082	3.0920	1.1046	1.7744		2.1278	2.7320	2.8296	3.8173	2.7291	2.7882	3.8578
N8	2.4574	2.7440	3.4108	2.7112	1.4642	2.1042	2.1278		1.0152	2.3474	3.2110	2.5422	1.3891	2.2985
H9	2.5440	2.4692	3.6142	2.6854	2.1157	2.9386	2.7320	1.0152		3.2119	3.9820	3.5343	1.9910	2.4228
N10	4.3389	4.7741	4.9735	4.7515	2.8398	2.8245	2.8296	2.3474	3.2119		1.0148	1.0158	1.3984	2.3082
H11	5.3350	5.7431	5.9854	5.6936	3.8478	3.7761	3.8173	3.2110	3.9820	1.0148		1.6978	2.0070	2.4544
H12	4.1128	4.7584	4.6023	4.4714	2.6229	2.2282	2.7291	2.5422	3.5343	1.0158	1.6978		2.0758	3.1511
C13	3.7864	4.0202	4.6557	4.0832	2.5252	2.9062	2.7882	1.3891	1.9910	1.3984	2.0070	2.0758		1.2304
O14	4.7065	4.7405	5.6635	4.9207	3.6260	4.1027	3.8578	2.2985	2.4228	2.3082	2.4544	3.1511	1.2304

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	108.724	C1	C5	H7	110.327
C1	C5	N8	110.556	H2	C1	H3	107.755
H2	C1	H4	108.323	H2	C1	C5	110.853
H3	C1	H4	108.382	H3	C1	C5	110.660
H4	C1	C5	110.762	C5	N8	H9	115.931
C5	N8	C13	124.875	H6	C5	H7	106.843
H6	C5	N8	109.229	H7	C5	N8	111.057
N8	C13	N10	115.215	N8	C13	O14	122.357
H9	N8	C13	110.842	N10	C13	O14	122.427
H11	N10	H12	113.676	H11	N10	C13	111.884
H12	N10	C13	118.160

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

using model chemistry: B97D3/6-31G*

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	-0.486
2	H	0.161
3	H	0.164
4	H	0.168
5	C	-0.123
6	H	0.143
7	H	0.162
8	N	-0.586
9	H	0.329
10	N	-0.739
11	H	0.336
12	H	0.320
13	C	0.659
14	O	-0.508

	x	y	z	Total
	-2.927	2.466	-0.655	3.883
CHELPG
AIM
ESP

	x	y	z
x	9.372	-0.145	0.170
y	-0.145	7.647	-0.127
z	0.170	-0.127	4.983

<r²>	204.050
(<r²>)^1/2	14.285

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

using model chemistry: B97D3/6-31G*

States and conformations

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