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	hartrees
Energy at 0K	-303.721038
Energy at 298.15K	-303.731544
Nuclear repulsion energy	243.252427

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3824	3620	41.17
2	A	3705	3507	34.08
3	A	3683	3487	35.73
4	A	3178	3008	22.49
5	A	3166	2997	29.93
6	A	3079	2915	18.97
7	A	3058	2895	42.14
8	A	3025	2864	41.48
9	A	1770	1675	449.38
10	A	1684	1594	193.39
11	A	1584	1499	4.09
12	A	1556	1473	12.51
13	A	1547	1464	10.12
14	A	1512	1431	184.69
15	A	1491	1411	124.38
16	A	1466	1387	44.59
17	A	1405	1330	15.57
18	A	1333	1261	0.27
19	A	1238	1172	18.52
20	A	1208	1143	3.10
21	A	1142	1081	8.45
22	A	1092	1034	10.96
23	A	1030	975	0.32
24	A	926	877	3.63
25	A	865	819	0.52
26	A	788	746	143.51
27	A	578	547	7.27
28	A	576	546	213.09
29	A	549	520	16.68
30	A	526	498	0.09
31	A	409	387	197.46
32	A	370	350	0.01
33	A	267	253	0.04
34	A	200	190	6.08
35	A	114	108	1.97
36	A	58	55	1.52

Atom	x (Å)	y (Å)	z (Å)
C1	2.626	-0.234	0.001
H2	2.724	-0.866	-0.887
H3	3.455	0.478	0.001
H4	2.723	-0.866	0.888
C5	1.290	0.498	-0.000
H6	1.230	1.146	0.886
H7	1.232	1.146	-0.886
N8	0.193	-0.456	-0.001
H9	0.402	-1.440	-0.001
N10	-1.473	1.169	0.000
H11	-2.451	1.394	0.001
H12	-0.802	1.913	-0.000
C13	-1.148	-0.165	-0.000
O14	-2.020	-1.061	0.000

	C1	H2	H3	H4	C5	H6	H7	N8	H9	N10	H11	H12	C13	O14
C1		1.0940	1.0923	1.0940	1.5239	2.1535	2.1535	2.4431	2.5305	4.3331	5.3318	4.0450	3.7754	4.7194
H2	1.0940		1.7689	1.7759	2.1685	3.0695	2.5050	2.7121	2.5506	4.7477	5.7158	4.5756	4.0337	4.8299
H3	1.0923	1.7689		1.7690	2.1653	2.4855	2.4853	3.3925	3.6056	4.9764	5.9762	4.4920	4.6479	5.6870
H4	1.0940	1.7759	1.7690		2.1685	2.5048	3.0695	2.7123	2.5511	4.7471	5.7149	4.5752	4.0332	4.8291
C5	1.5239	2.1685	2.1653	2.1685		1.0995	1.0995	1.4531	2.1317	2.8433	3.8463	2.5252	2.5265	3.6583
H6	2.1535	3.0695	2.4855	2.5048	1.0995		1.7721	2.1044	2.8570	2.8453	3.7942	2.3459	2.8569	4.0273
H7	2.1535	2.5050	2.4853	3.0695	1.0995	1.7721		2.1044	2.8569	2.8464	3.7956	2.3465	2.8580	4.0286
N8	2.4431	2.7121	3.3925	2.7123	1.4531	2.1044	2.1044		1.0062	2.3275	3.2271	2.5694	1.3730	2.2946
H9	2.5305	2.5506	3.6056	2.5511	2.1317	2.8570	2.8569	1.0062		3.2129	4.0214	3.5627	2.0076	2.4515
N10	4.3331	4.7477	4.9764	4.7471	2.8433	2.8453	2.8464	2.3275	3.2129		1.0031	1.0025	1.3724	2.2954
H11	5.3318	5.7158	5.9762	5.7149	3.8463	3.7942	3.7956	3.2271	4.0214	1.0031		1.7286	2.0314	2.4925
H12	4.0450	4.5756	4.4920	4.5752	2.5252	2.3459	2.3465	2.5694	3.5627	1.0025	1.7286		2.1063	3.2135
C13	3.7754	4.0337	4.6479	4.0332	2.5265	2.8569	2.8580	1.3730	2.0076	1.3724	2.0314	2.1063		1.2500
O14	4.7194	4.8299	5.6870	4.8291	3.6583	4.0273	4.0286	2.2946	2.4515	2.2954	2.4925	3.2135	1.2500

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.271	C1	C5	H7	109.272
C1	C5	N8	110.278	H2	C1	H3	108.012
H2	C1	H4	108.516	H2	C1	C5	110.785
H3	C1	H4	108.017	H3	C1	C5	110.623
H4	C1	C5	110.786	C5	N8	H9	119.062
C5	N8	C13	126.734	H6	C5	H7	107.383
H6	C5	N8	110.287	H7	C5	N8	110.292
N8	C13	N10	115.941	N8	C13	O14	121.966
H9	N8	C13	114.205	N10	C13	O14	122.093
H11	N10	H12	119.067	H11	N10	C13	116.692
H12	N10	C13	124.241

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

using model chemistry: mPW1PW91/6-31G

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	-0.522
2	H	0.183
3	H	0.180
4	H	0.183
5	C	-0.128
6	H	0.176
7	H	0.176
8	N	-0.701
9	H	0.357
10	N	-0.810
11	H	0.361
12	H	0.344
13	C	0.713
14	O	-0.511

	x	y	z	Total
	3.738	3.257	0.001	4.958
CHELPG
AIM
ESP

	x	y	z
x	8.616	0.307	-0.001
y	0.307	7.240	0.000
z	-0.001	0.000	4.429

<r²>	204.264
(<r²>)^1/2	14.292

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

using model chemistry: mPW1PW91/6-31G

States and conformations

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