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	hartrees
Energy at 0K	-303.833561
Energy at 298.15K	-303.844073
Nuclear repulsion energy	244.477366

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3715	3560	34.22
2	A	3637	3485	28.67
3	A	3592	3442	18.29
4	A	3166	3034	17.47
5	A	3149	3018	24.72
6	A	3065	2937	20.04
7	A	3055	2928	33.97
8	A	3020	2894	42.51
9	A	1844	1767	474.69
10	A	1613	1546	178.26
11	A	1511	1448	1.78
12	A	1486	1424	3.39
13	A	1472	1411	36.91
14	A	1466	1405	172.39
15	A	1455	1394	53.14
16	A	1405	1347	14.25
17	A	1353	1296	18.04
18	A	1297	1243	5.77
19	A	1218	1167	19.75
20	A	1157	1109	1.53
21	A	1137	1090	21.30
22	A	1082	1037	15.72
23	A	1011	969	1.97
24	A	911	873	2.25
25	A	823	789	0.87
26	A	793	760	56.68
27	A	614	588	49.06
28	A	579	555	74.77
29	A	554	530	65.08
30	A	500	479	53.01
31	A	400	383	84.73
32	A	362	347	0.22
33	A	281	270	2.43
34	A	196	188	2.30
35	A	118	113	7.52
36	A	65	62	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	-2.613	-0.211	-0.013
H2	-2.704	-1.047	0.697
H3	-3.429	0.493	0.196
H4	-2.749	-0.608	-1.029
C5	-1.266	0.474	0.125
H6	-1.230	1.326	-0.577
H7	-1.157	0.897	1.140
N8	-0.194	-0.451	-0.183
H9	-0.382	-1.433	-0.015
N10	1.458	1.174	0.042
H11	2.448	1.337	-0.090
H12	0.866	1.819	-0.466
C13	1.145	-0.172	-0.024
O14	1.987	-1.048	0.075

	C1	H2	H3	H4	C5	H6	H7	N8	H9	N10	H11	H12	C13	O14
C1		1.1008	1.0982	1.0995	1.5169	2.1428	2.1624	2.4365	2.5432	4.3002	5.2931	4.0534	3.7583	4.6757
H2	1.1008		1.7750	1.7816	2.1699	3.0703	2.5239	2.7255	2.4589	4.7627	5.7314	4.7239	4.0127	4.7316
H3	1.0982	1.7750		1.7818	2.1642	2.4753	2.4936	3.3914	3.6108	4.9369	5.9449	4.5439	4.6280	5.6323
H4	1.0995	1.7816	1.7818		2.1682	2.5005	3.0832	2.6963	2.7038	4.6932	5.6287	4.3912	4.0460	4.8827
C5	1.5169	2.1699	2.1642	2.1682		1.1040	1.1055	1.4493	2.1063	2.8140	3.8197	2.5896	2.5013	3.5919
H6	2.1428	3.0703	2.4753	2.5005	1.1040		1.7712	2.0943	2.9398	2.7626	3.7106	2.1564	2.8623	4.0505
H7	2.1624	2.5239	2.4936	3.0832	1.1055	1.7712		2.1203	2.7137	2.8496	3.8349	2.7426	2.7928	3.8476
N8	2.4365	2.7255	3.3914	2.6963	1.4493	2.0943	2.1203		1.0131	2.3284	3.1919	2.5220	1.3774	2.2755
H9	2.5432	2.4589	3.6108	2.7038	2.1063	2.9398	2.7137	1.0131		3.1912	3.9607	3.5124	1.9804	2.4015
N10	4.3002	4.7627	4.9369	4.6932	2.8140	2.7626	2.8496	2.3284	3.1912		1.0124	1.0125	1.3837	2.2844
H11	5.2931	5.7314	5.9449	5.6287	3.8197	3.7106	3.8349	3.1919	3.9607	1.0124		1.6965	1.9949	2.4348
H12	4.0534	4.7239	4.5439	4.3912	2.5896	2.1564	2.7426	2.5220	3.5124	1.0125	1.6965		2.0593	3.1259
C13	3.7583	4.0127	4.6280	4.0460	2.5013	2.8623	2.7928	1.3774	1.9804	1.3837	1.9949	2.0593		1.2184
O14	4.6757	4.7316	5.6323	4.8827	3.5919	4.0505	3.8476	2.2755	2.4015	2.2844	2.4348	3.1259	1.2184

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	108.663	C1	C5	H7	110.109
C1	C5	N8	110.436	H2	C1	H3	107.647
H2	C1	H4	108.132	H2	C1	C5	110.986
H3	C1	H4	108.342	H3	C1	C5	110.687
H4	C1	C5	110.928	C5	N8	H9	116.489
C5	N8	C13	124.452	H6	C5	H7	106.567
H6	C5	N8	109.471	H7	C5	N8	111.479
N8	C13	N10	114.973	N8	C13	O14	122.356
H9	N8	C13	110.952	N10	C13	O14	122.659
H11	N10	H12	113.824	H11	N10	C13	111.784
H12	N10	C13	117.669

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

using model chemistry: mPW1PW91/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	-0.106
2	H	0.054
3	H	0.052
4	H	0.057
5	C	0.000
6	H	0.044
7	H	0.049
8	N	-0.220
9	H	0.111
10	N	-0.164
11	H	0.114
12	H	0.102
13	C	0.219
14	O	-0.315

	x	y	z	Total
	-2.926	2.556	-0.600	3.932
CHELPG
AIM
ESP

<r²>	201.325
(<r²>)^1/2	14.189

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

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

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