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	hartrees
Energy at 0K	-302.118114
Energy at 298.15K	-302.128924
Nuclear repulsion energy	246.212925

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3954	3576	28.86
2	A	3877	3507	27.62
3	A	3842	3475	29.15
4	A	3258	2946	52.40
5	A	3247	2937	71.98
6	A	3200	2894	32.29
7	A	3185	2880	18.96
8	A	3178	2874	60.56
9	A	1959	1771	682.64
10	A	1821	1647	175.46
11	A	1674	1514	3.74
12	A	1643	1486	5.45
13	A	1629	1474	8.67
14	A	1625	1470	15.42
15	A	1556	1408	42.57
16	A	1550	1402	292.31
17	A	1500	1357	37.64
18	A	1427	1290	4.65
19	A	1303	1179	17.44
20	A	1271	1150	3.30
21	A	1238	1119	54.96
22	A	1156	1045	13.96
23	A	1058	957	3.35
24	A	968	875	3.24
25	A	892	807	32.37
26	A	878	794	66.36
27	A	651	589	64.38
28	A	615	556	21.81
29	A	590	534	143.49
30	A	534	483	49.59
31	A	424	384	140.78
32	A	387	350	0.82
33	A	294	265	2.34
34	A	215	195	3.21
35	A	114	103	7.80
36	A	64	58	0.71

Atom	x (Å)	y (Å)	z (Å)
C1	-2.609	-0.214	0.006
H2	-2.683	-1.007	0.743
H3	-3.419	0.483	0.188
H4	-2.750	-0.648	-0.978
C5	-1.267	0.496	0.098
H6	-1.249	1.303	-0.628
H7	-1.150	0.944	1.081
N8	-0.190	-0.438	-0.180
H9	-0.391	-1.403	-0.066
N10	1.483	1.150	0.040
H11	2.460	1.307	-0.044
H12	0.913	1.818	-0.418
C13	1.141	-0.178	-0.021
O14	1.954	-1.050	0.076

	C1	H2	H3	H4	C5	H6	H7	N8	H9	N10	H11	H12	C13	O14
C1		1.0855	1.0837	1.0844	1.5205	2.1336	2.1499	2.4358	2.5174	4.3131	5.2916	4.0879	3.7496	4.6389
H2	1.0855		1.7522	1.7587	2.1630	3.0452	2.5039	2.7180	2.4620	4.7433	5.6933	4.7180	3.9859	4.6841
H3	1.0837	1.7522		1.7565	2.1536	2.4590	2.4806	3.3771	3.5760	4.9490	5.9401	4.5730	4.6116	5.5878
H4	1.0844	1.7587	1.7565		2.1599	2.4868	3.0546	2.6892	2.6390	4.7106	5.6423	4.4514	4.0342	4.8370
C5	1.5205	2.1630	2.1536	2.1599		1.0862	1.0865	1.4517	2.0976	2.8273	3.8163	2.6015	2.5028	3.5723
H6	2.1336	3.0452	2.4590	2.4868	1.0862		1.7489	2.0860	2.8942	2.8167	3.7541	2.2321	2.8762	4.0360
H7	2.1499	2.5039	2.4806	3.0546	1.0865	1.7489		2.1028	2.7209	2.8391	3.7984	2.6961	2.7789	3.8240
N8	2.4358	2.7180	3.3771	2.6892	1.4517	2.0860	2.1028		0.9929	2.3172	3.1756	2.5228	1.3655	2.2445
H9	2.5174	2.4620	3.5760	2.6390	2.0976	2.8942	2.7209	0.9929		3.1692	3.9336	3.4936	1.9623	2.3757
N10	4.3131	4.7433	4.9490	4.7106	2.8273	2.8167	2.8391	2.3172	3.1692		0.9925	0.9914	1.3727	2.2500
H11	5.2916	5.6933	5.9401	5.6423	3.8163	3.7541	3.7984	3.1756	3.9336	0.9925		1.6717	1.9861	2.4136
H12	4.0879	4.7180	4.5730	4.4514	2.6015	2.2321	2.6961	2.5228	3.4936	0.9914	1.6717		2.0485	3.0914
C13	3.7496	3.9859	4.6116	4.0342	2.5028	2.8762	2.7789	1.3655	1.9623	1.3727	1.9861	2.0485		1.1962
O14	4.6389	4.6841	5.5878	4.8370	3.5723	4.0360	3.8240	2.2445	2.3757	2.2500	2.4136	3.0914	1.1962

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	108.725	C1	C5	H7	109.989
C1	C5	N8	110.052	H2	C1	H3	107.758
H2	C1	H4	108.284	H2	C1	C5	111.098
H3	C1	H4	108.217	H3	C1	C5	110.455
H4	C1	C5	110.914	C5	N8	H9	116.951
C5	N8	C13	125.322	H6	C5	H7	107.213
H6	C5	N8	109.726	H7	C5	N8	111.066
N8	C13	N10	115.617	N8	C13	O14	122.229
H9	N8	C13	111.641	N10	C13	O14	122.147
H11	N10	H12	114.836	H11	N10	C13	113.243
H12	N10	C13	119.231

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

using model chemistry: HF/6-311G*

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	CHELPG	ESP
1	C	-0.651	-0.365	-0.410
2	H	0.216	0.100	0.116
3	H	0.222	0.069	0.086
4	H	0.223	0.096	0.108
5	C	-0.208	0.598	0.540
6	H	0.196	-0.066	-0.044
7	H	0.217	-0.064	-0.046
8	N	-0.712	-0.932	-0.878
9	H	0.374	0.385	0.381
10	N	-0.889	-1.044	-1.028
11	H	0.378	0.418	0.423
12	H	0.363	0.402	0.398
13	C	0.786	1.125	1.053
14	O	-0.517	-0.722	-0.698

	x	y	z	Total
	-3.207	2.903	-0.626	4.371
CHELPG
AIM
ESP	-3.228	2.876	-0.685	4.377

	x	y	z
x	8.170	-0.229	0.110
y	-0.229	6.955	-0.067
z	0.110	-0.067	5.083

<r²>	200.477
(<r²>)^1/2	14.159

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

using model chemistry: HF/6-311G*

States and conformations

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