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	hartrees
Energy at 0K	-303.824814
Energy at 298.15K	-303.835049
HF Energy	-303.824814
Nuclear repulsion energy	243.422020

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3629	3578	24.74
2	A	3566	3516	21.22
3	A	3509	3460	8.37
4	A	3066	3023	27.18
5	A	3051	3009	35.56
6	A	2985	2943	24.62
7	A	2957	2916	34.99
8	A	2936	2895	48.14
9	A	1736	1712	449.30
10	A	1596	1573	122.87
11	A	1501	1480	2.84
12	A	1477	1456	4.79
13	A	1468	1447	6.15
14	A	1428	1408	6.96
15	A	1389	1370	62.17
16	A	1383	1364	197.98
17	A	1338	1319	40.32
18	A	1278	1260	3.01
19	A	1167	1150	14.55
20	A	1142	1126	0.87
21	A	1101	1085	42.58
22	A	1039	1024	15.31
23	A	965	952	1.78
24	A	875	863	1.85
25	A	811	800	1.00
26	A	747	736	33.35
27	A	580	572	49.63
28	A	544	536	17.78
29	A	521	514	112.19
30	A	476	469	28.82
31	A	377	372	93.22
32	A	356	351	1.40
33	A	263	260	2.32
34	A	193	191	3.12
35	A	101	99	5.62
36	A	37	37	0.32

Atom	x (Å)	y (Å)	z (Å)
C1	-2.627	-0.224	0.012
H2	-2.693	-0.993	0.789
H3	-3.445	0.484	0.169
H4	-2.769	-0.704	-0.961
C5	-1.282	0.493	0.072
H6	-1.260	1.276	-0.699
H7	-1.165	0.993	1.044
N8	-0.193	-0.450	-0.160
H9	-0.398	-1.430	-0.032
N10	1.473	1.177	0.057
H11	2.457	1.348	-0.085
H12	0.862	1.845	-0.390
C13	1.153	-0.176	-0.019
O14	1.999	-1.058	0.062

	C1	H2	H3	H4	C5	H6	H7	N8	H9	N10	H11	H12	C13	O14
C1		1.0956	1.0934	1.0947	1.5244	2.1499	2.1642	2.4500	2.5346	4.3324	5.3222	4.0757	3.7796	4.7001
H2	1.0956		1.7698	1.7758	2.1704	3.0686	2.5190	2.7284	2.4763	4.7537	5.7244	4.6991	4.0134	4.7478
H3	1.0934	1.7698		1.7739	2.1648	2.4805	2.4948	3.3992	3.6040	4.9676	5.9704	4.5513	4.6484	5.6588
H4	1.0947	1.7758	1.7739		2.1705	2.5035	3.0785	2.7098	2.6485	4.7508	5.6828	4.4730	4.0680	4.8891
C5	1.5244	2.1704	2.1648	2.1705		1.0998	1.0997	1.4587	2.1185	2.8390	3.8394	2.5770	2.5266	3.6289
H6	2.1499	3.0686	2.4805	2.5035	1.0998		1.7686	2.0997	2.9176	2.8377	3.7686	2.2188	2.8973	4.0805
H7	2.1642	2.5190	2.4948	3.0785	1.0997	1.7686		2.1156	2.7598	2.8224	3.8105	2.6253	2.8046	3.8962
N8	2.4500	2.7284	3.3992	2.7098	1.4587	2.0997	2.1156		1.0094	2.3384	3.2034	2.5358	1.3805	2.2854
H9	2.5346	2.4763	3.6040	2.6485	2.1185	2.9176	2.7598	1.0094		3.2095	3.9838	3.5266	1.9939	2.4266
N10	4.3324	4.7537	4.9676	4.7508	2.8390	2.8377	2.8224	2.3384	3.2095		1.0091	1.0096	1.3921	2.2962
H11	5.3222	5.7244	5.9704	5.6828	3.8394	3.7686	3.8105	3.2034	3.9838	1.0091		1.6982	2.0073	2.4544
H12	4.0757	4.6991	4.5513	4.4730	2.5770	2.2188	2.6253	2.5358	3.5266	1.0096	1.6982		2.0748	3.1502
C13	3.7796	4.0134	4.6484	4.0680	2.5266	2.8973	2.8046	1.3805	1.9939	1.3921	2.0073	2.0748		1.2252
O14	4.7001	4.7478	5.6588	4.8891	3.6289	4.0805	3.8962	2.2854	2.4266	2.2962	2.4544	3.1502	1.2252

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	108.821	C1	C5	H7	110.262
C1	C5	N8	110.487	H2	C1	H3	107.783
H2	C1	H4	108.326	H2	C1	C5	110.806
H3	C1	H4	108.376	H3	C1	C5	110.653
H4	C1	C5	110.794	C5	N8	H9	116.092
C5	N8	C13	124.932	H6	C5	H7	106.922
H6	C5	N8	109.351	H7	C5	N8	110.904
N8	C13	N10	115.372	N8	C13	O14	122.294
H9	N8	C13	111.163	N10	C13	O14	122.332
H11	N10	H12	114.026	H11	N10	C13	112.158
H12	N10	C13	118.094

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

using model chemistry: B97D3/cc-pVTZ

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	-0.272
2	H	0.087
3	H	0.089
4	H	0.092
5	C	-0.030
6	H	0.057
7	H	0.074
8	N	-0.127
9	H	0.133
10	N	-0.230
11	H	0.150
12	H	0.138
13	C	0.194
14	O	-0.353

	x	y	z	Total
	-3.148	2.617	-0.576	4.134
CHELPG
AIM
ESP

	x	y	z
x	10.731	-0.063	0.078
y	-0.063	8.687	-0.059
z	0.078	-0.059	6.176

<r²>	203.791
(<r²>)^1/2	14.276

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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