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	hartrees
Energy at 0K	-303.555028
Energy at 298.15K	-303.565563
HF Energy	-303.261618
Nuclear repulsion energy	243.678290

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3705	3517	26.75
2	A	3622	3438	25.11
3	A	3590	3408	19.93
4	A	3174	3013	23.04
5	A	3161	3001	31.13
6	A	3088	2931	27.71
7	A	3085	2928	23.91
8	A	3054	2899	37.75
9	A	1826	1733	416.94
10	A	1673	1588	141.99
11	A	1578	1498	2.74
12	A	1553	1474	4.82
13	A	1545	1466	6.19
14	A	1491	1415	12.37
15	A	1463	1388	6.72
16	A	1455	1381	266.43
17	A	1393	1322	27.78
18	A	1330	1263	6.38
19	A	1220	1158	18.31
20	A	1191	1131	2.33
21	A	1154	1095	36.68
22	A	1088	1033	13.84
23	A	1006	955	2.20
24	A	914	868	1.35
25	A	840	797	0.74
26	A	782	742	92.22
27	A	631	599	38.13
28	A	605	575	186.42
29	A	559	531	24.69
30	A	506	480	47.36
31	A	413	392	80.45
32	A	365	347	0.51
33	A	279	265	2.56
34	A	201	191	2.04
35	A	120	114	8.53
36	A	63	60	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	-2.638	-0.062	-0.089
H2	-2.812	-1.139	-0.052
H3	-3.393	0.433	0.526
H4	-2.751	0.275	-1.122
C5	-1.232	0.274	0.417
H6	-1.079	1.352	0.385
H7	-1.132	-0.055	1.459
N8	-0.206	-0.376	-0.434
H9	-0.328	-1.386	-0.408
N10	1.486	1.194	-0.012
H11	2.479	1.236	0.199
H12	1.309	1.681	-0.891
C13	1.120	-0.149	-0.069
O14	1.907	-1.063	0.183

	C1	H2	H3	H4	C5	H6	H7	N8	H9	N10	H11	H12	C13	O14
C1		1.0922	1.0918	1.0923	1.5321	2.1575	2.1593	2.4767	2.6824	4.3117	5.2876	4.3894	3.7595	4.6621
H2	1.0922		1.7729	1.7742	2.1716	3.0663	2.5058	2.7423	2.5221	4.8907	5.8058	5.0644	4.0552	4.7255
H3	1.0918	1.7729		1.7755	2.1698	2.4940	2.4936	3.4253	3.6847	4.9668	5.9359	5.0673	4.5891	5.5174
H4	1.0923	1.7742	1.7755		2.1625	2.4953	3.0639	2.7152	3.0233	4.4752	5.4797	4.3034	4.0340	5.0188
C5	1.5321	2.1716	2.1698	2.1625		1.0892	1.0968	1.4831	2.0625	2.9007	3.8399	3.1856	2.4385	3.4194
H6	2.1575	3.0663	2.4940	2.4953	1.0892		1.7709	2.1021	2.9477	2.5996	3.5648	2.7273	2.7007	3.8452
H7	2.1593	2.5058	2.4936	3.0639	1.0968	1.7709		2.1318	2.4294	3.2520	4.0368	3.8074	2.7232	3.4464
N8	2.4767	2.7423	3.4253	2.7152	1.4831	2.1021	2.1318		1.0175	2.3468	3.1958	2.5959	1.3943	2.3061
H9	2.6824	2.5221	3.6847	3.0233	2.0625	2.9477	2.4294	1.0175		3.1785	3.8889	3.5103	1.9342	2.3338
N10	4.3117	4.8907	4.9668	4.4752	2.9007	2.5996	3.2520	2.3468	3.1785		1.0168	1.0204	1.3933	2.3045
H11	5.2876	5.8058	5.9359	5.4797	3.8399	3.5648	4.0368	3.1958	3.8889	1.0168		1.6601	1.9591	2.3693
H12	4.3894	5.0644	5.0673	4.3034	3.1856	2.7273	3.8074	2.5959	3.5103	1.0204	1.6601		2.0152	3.0070
C13	3.7595	4.0552	4.5891	4.0340	2.4385	2.7007	2.7232	1.3943	1.9342	1.3933	1.9591	2.0152		1.2321
O14	4.6621	4.7255	5.5174	5.0188	3.4194	3.8452	3.4464	2.3061	2.3338	2.3045	2.3693	3.0070	1.2321

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.630	C1	C5	H7	109.324
C1	C5	N8	110.439	H2	C1	H3	108.546
H2	C1	H4	108.619	H2	C1	C5	110.565
H3	C1	H4	108.771	H3	C1	C5	110.447
H4	C1	C5	109.842	C5	N8	H9	109.728
C5	N8	C13	115.835	H6	C5	H7	108.219
H6	C5	N8	108.643	H7	C5	N8	110.547
N8	C13	N10	114.676	N8	C13	O14	122.696
H9	N8	C13	105.567	N10	C13	O14	122.628
H11	N10	H12	109.152	H11	N10	C13	107.732
H12	N10	C13	112.293

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

using model chemistry: B2PLYP/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	-0.490
2	H	0.163
3	H	0.168
4	H	0.173
5	C	-0.105
6	H	0.147
7	H	0.169
8	N	-0.682
9	H	0.356
10	N	-0.817
11	H	0.362
12	H	0.347
13	C	0.783
14	O	-0.573

	x	y	z
x	8.848	-0.207	0.174
y	-0.207	7.338	-0.128
z	0.174	-0.128	4.848

<r²>	202.721
(<r²>)^1/2	14.238

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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