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	hartrees
Energy at 0K	-303.796586
Energy at 298.15K	-303.807066
Nuclear repulsion energy	243.921197

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3688	3559	32.65
2	A	3611	3484	26.45
3	A	3566	3441	16.14
4	A	3146	3036	17.94
5	A	3130	3020	25.64
6	A	3047	2940	20.65
7	A	3036	2929	34.82
8	A	3001	2896	43.66
9	A	1826	1763	459.13
10	A	1602	1546	167.15
11	A	1502	1449	1.73
12	A	1477	1425	2.04
13	A	1464	1413	13.46
14	A	1453	1402	155.25
15	A	1444	1393	95.43
16	A	1397	1348	14.63
17	A	1345	1298	20.22
18	A	1289	1244	6.29
19	A	1206	1164	19.66
20	A	1149	1109	1.59
21	A	1128	1089	23.24
22	A	1073	1036	15.82
23	A	1002	967	1.84
24	A	904	872	2.15
25	A	819	790	1.02
26	A	785	757	55.09
27	A	612	590	49.71
28	A	577	557	79.77
29	A	550	531	61.90
30	A	499	481	52.15
31	A	398	384	80.91
32	A	359	346	0.26
33	A	279	269	2.39
34	A	195	188	2.24
35	A	117	113	7.44
36	A	65	62	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	-2.620	-0.210	-0.018
H2	-2.715	-1.055	0.684
H3	-3.437	0.494	0.196
H4	-2.755	-0.597	-1.039
C5	-1.270	0.473	0.132
H6	-1.231	1.333	-0.562
H7	-1.164	0.887	1.153
N8	-0.195	-0.451	-0.182
H9	-0.381	-1.434	-0.012
N10	1.463	1.177	0.040
H11	2.456	1.338	-0.094
H12	0.873	1.823	-0.471
C13	1.148	-0.172	-0.024
O14	1.990	-1.051	0.075

	C1	H2	H3	H4	C5	H6	H7	N8	H9	N10	H11	H12	C13	O14
C1		1.1024	1.0999	1.1011	1.5197	2.1463	2.1659	2.4425	2.5511	4.3125	5.3066	4.0664	3.7681	4.6870
H2	1.1024		1.7772	1.7840	2.1743	3.0755	2.5286	2.7330	2.4649	4.7808	5.7506	4.7425	4.0260	4.7451
H3	1.0999	1.7772		1.7843	2.1677	2.4791	2.4968	3.3985	3.6192	4.9501	5.9597	4.5588	4.6386	5.6444
H4	1.1011	1.7840	1.7843		2.1725	2.5052	3.0884	2.7035	2.7182	4.7015	5.6377	4.3975	4.0552	4.8952
C5	1.5197	2.1743	2.1677	2.1725		1.1056	1.1072	1.4525	2.1089	2.8243	3.8317	2.6036	2.5080	3.5997
H6	2.1463	3.0755	2.4791	2.5052	1.1056		1.7735	2.0977	2.9463	2.7649	3.7158	2.1614	2.8660	4.0575
H7	2.1659	2.5286	2.4968	3.0884	1.1072	1.7735		2.1248	2.7123	2.8686	3.8556	2.7686	2.8029	3.8564
N8	2.4425	2.7330	3.3985	2.7035	1.4525	2.0977	2.1248		1.0149	2.3343	3.1988	2.5291	1.3808	2.2805
H9	2.5511	2.4649	3.6192	2.7182	2.1089	2.9463	2.7123	1.0149		3.1973	3.9672	3.5207	1.9830	2.4041
N10	4.3125	4.7808	4.9501	4.7015	2.8243	2.7649	2.8686	2.3343	3.1973		1.0142	1.0143	1.3868	2.2895
H11	5.3066	5.7506	5.9597	5.6377	3.8317	3.7158	3.8556	3.1988	3.9672	1.0142		1.6983	1.9986	2.4394
H12	4.0664	4.7425	4.5588	4.3975	2.6036	2.1614	2.7686	2.5291	3.5207	1.0143	1.6983		2.0637	3.1321
C13	3.7681	4.0260	4.6386	4.0552	2.5080	2.8660	2.8029	1.3808	1.9830	1.3868	1.9986	2.0637		1.2211
O14	4.6870	4.7451	5.6444	4.8952	3.5997	4.0575	3.8564	2.2805	2.4041	2.2895	2.4394	3.1321	1.2211

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	108.658	C1	C5	H7	110.083
C1	C5	N8	110.506	H2	C1	H3	107.604
H2	C1	H4	108.117	H2	C1	C5	111.035
H3	C1	H4	108.323	H3	C1	C5	110.663
H4	C1	C5	110.974	C5	N8	H9	116.331
C5	N8	C13	124.533	H6	C5	H7	106.543
H6	C5	N8	109.427	H7	C5	N8	111.504
N8	C13	N10	115.012	N8	C13	O14	122.324
H9	N8	C13	110.808	N10	C13	O14	122.653
H11	N10	H12	113.695	H11	N10	C13	111.747
H12	N10	C13	117.680

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

using model chemistry: B3PW91/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	-0.108
2	H	0.054
3	H	0.052
4	H	0.057
5	C	-0.001
6	H	0.043
7	H	0.049
8	N	-0.210
9	H	0.111
10	N	-0.160
11	H	0.115
12	H	0.103
13	C	0.201
14	O	-0.308

	x	y	z	Total
	-2.907	2.545	-0.597	3.909
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	202.217
(<r²>)^1/2	14.220

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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