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	hartrees
Energy at 0K	-303.822484
Energy at 298.15K	-303.832594
Nuclear repulsion energy	241.012748

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3577	3570	29.81
2	A	3503	3497	24.45
3	A	3453	3446	9.27
4	A	3041	3035	24.51
5	A	3028	3022	31.20
6	A	2963	2957	22.25
7	A	2944	2938	30.34
8	A	2921	2915	45.36
9	A	1678	1675	479.81
10	A	1564	1561	138.54
11	A	1467	1464	2.80
12	A	1439	1436	4.69
13	A	1431	1428	5.47
14	A	1403	1400	8.56
15	A	1364	1361	183.14
16	A	1357	1354	79.37
17	A	1308	1306	34.53
18	A	1251	1248	4.54
19	A	1142	1140	12.37
20	A	1120	1118	1.11
21	A	1077	1075	38.40
22	A	1021	1019	16.50
23	A	952	950	2.11
24	A	859	857	2.09
25	A	795	793	1.06
26	A	720	719	23.68
27	A	569	567	52.95
28	A	529	528	8.37
29	A	502	501	94.16
30	A	456	455	16.11
31	A	356	355	91.18
32	A	345	345	36.65
33	A	250	250	1.98
34	A	190	190	3.47
35	A	101	101	5.07
36	A	50	49	0.49

Atom	x (Å)	y (Å)	z (Å)
C1	-2.655	-0.222	-0.016
H2	-2.750	-1.017	0.748
H3	-3.479	0.496	0.141
H4	-2.780	-0.680	-1.014
C5	-1.300	0.493	0.098
H6	-1.250	1.298	-0.664
H7	-1.205	0.974	1.093
N8	-0.195	-0.457	-0.128
H9	-0.393	-1.449	-0.006
N10	1.493	1.186	0.040
H11	2.487	1.361	-0.100
H12	0.871	1.877	-0.377
C13	1.162	-0.175	-0.018
O14	2.022	-1.067	0.051

	C1	H2	H3	H4	C5	H6	H7	N8	H9	N10	H11	H12	C13	O14
C1		1.1064	1.1044	1.1055	1.5368	2.1690	2.1827	2.4734	2.5728	4.3816	5.3808	4.1192	3.8171	4.7528
H2	1.1064		1.7860	1.7949	2.1919	3.0984	2.5433	2.7577	2.5112	4.8330	5.8131	4.7692	4.0736	4.8219
H3	1.1044	1.7860		1.7909	2.1799	2.5018	2.5108	3.4296	3.6504	5.0212	6.0330	4.5929	4.6916	5.7191
H4	1.1055	1.7949	1.7909		2.1918	2.5248	3.1079	2.7417	2.7029	4.7812	5.7221	4.5024	4.0972	4.9339
C5	1.5368	2.1919	2.1799	2.1918		1.1094	1.1100	1.4734	2.1449	2.8784	3.8896	2.6174	2.5527	3.6694
H6	2.1690	3.0984	2.5018	2.5248	1.1094		1.7873	2.1160	2.9514	2.8349	3.7799	2.2172	2.8987	4.0999
H7	2.1827	2.5433	2.5108	3.1079	1.1100	1.7873		2.1351	2.7818	2.9047	3.8994	2.6992	2.8563	3.9581
N8	2.4734	2.7577	3.4296	2.7417	1.4734	2.1160	2.1351		1.0192	2.3621	3.2400	2.5773	1.3904	2.3065
H9	2.5728	2.5112	3.6504	2.7029	2.1449	2.9514	2.7818	1.0192		3.2412	4.0247	3.5769	2.0104	2.4456
N10	4.3816	4.8330	5.0212	4.7812	2.8784	2.8349	2.9047	2.3621	3.2412		1.0183	1.0192	1.4020	2.3145
H11	5.3808	5.8131	6.0330	5.7221	3.8896	3.7799	3.8994	3.2400	4.0247	1.0183		1.7189	2.0299	2.4767
H12	4.1192	4.7692	4.5929	4.5024	2.6174	2.2172	2.6992	2.5773	3.5769	1.0192	1.7189		2.1027	3.1897
C13	3.8171	4.0736	4.6916	4.0972	2.5527	2.8987	2.8563	1.3904	2.0104	1.4020	2.0299	2.1027		1.2413
O14	4.7528	4.8219	5.7191	4.9339	3.6694	4.0999	3.9581	2.3065	2.4456	2.3145	2.4767	3.1897	1.2413

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.034	C1	C5	H7	110.061
C1	C5	N8	110.487	H2	C1	H3	107.769
H2	C1	H4	108.481	H2	C1	C5	110.997
H3	C1	H4	108.265	H3	C1	C5	110.173
H4	C1	C5	111.048	C5	N8	H9	117.596
C5	N8	C13	126.069	H6	C5	H7	107.279
H6	C5	N8	109.215	H7	C5	N8	110.690
N8	C13	N10	115.534	N8	C13	O14	122.332
H9	N8	C13	112.179	N10	C13	O14	122.118
H11	N10	H12	115.055	H11	N10	C13	113.049
H12	N10	C13	119.728

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

using model chemistry: BLYP/aug-cc-pVDZ

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	0.827
2	H	-0.326
3	H	-0.350
4	H	-0.297
5	C	1.639
6	H	-0.609
7	H	-0.570
8	N	0.016
9	H	-0.202
10	N	0.203
11	H	-0.126
12	H	-0.095
13	C	0.393
14	O	-0.503

	x	y	z	Total
	-3.432	2.757	-0.524	4.433
CHELPG
AIM
ESP

	x	y	z
x	12.112	-0.081	0.071
y	-0.081	9.990	0.023
z	0.071	0.023	7.335

<r²>	208.567
(<r²>)^1/2	14.442

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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