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	hartrees
Energy at 0K	-303.919591
Energy at 298.15K	-303.929879
Nuclear repulsion energy	243.196518

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3716	3583	41.28
2	A	3635	3504	34.98
3	A	3591	3462	22.96
4	A	3126	3014	24.41
5	A	3114	3002	30.59
6	A	3044	2935	21.85
7	A	3030	2922	29.57
8	A	3003	2895	45.82
9	A	1770	1707	587.49
10	A	1629	1571	168.31
11	A	1534	1479	3.57
12	A	1510	1456	6.32
13	A	1500	1447	8.15
14	A	1462	1410	21.56
15	A	1434	1382	250.18
16	A	1422	1371	55.16
17	A	1365	1316	29.70
18	A	1302	1256	2.91
19	A	1196	1153	19.05
20	A	1167	1125	1.46
21	A	1118	1078	28.11
22	A	1063	1025	15.76
23	A	992	956	2.12
24	A	897	865	2.30
25	A	825	796	0.77
26	A	762	735	39.14
27	A	587	566	46.11
28	A	551	531	10.86
29	A	521	502	122.77
30	A	473	456	20.29
31	A	373	359	143.64
32	A	361	348	11.18
33	A	266	256	2.20
34	A	197	189	3.88
35	A	102	99	5.57
36	A	49	47	0.66

Atom	x (Å)	y (Å)	z (Å)
C1	-2.633	-0.223	0.002
H2	-2.715	-0.988	0.783
H3	-3.451	0.489	0.146
H4	-2.768	-0.706	-0.971
C5	-1.287	0.495	0.076
H6	-1.257	1.274	-0.699
H7	-1.184	0.997	1.048
N8	-0.193	-0.449	-0.136
H9	-0.393	-1.434	-0.033
N10	1.486	1.171	0.044
H11	2.474	1.344	-0.068
H12	0.873	1.865	-0.358
C13	1.151	-0.173	-0.017
O14	1.998	-1.061	0.054

	C1	H2	H3	H4	C5	H6	H7	N8	H9	N10	H11	H12	C13	O14
C1		1.0958	1.0938	1.0950	1.5270	2.1503	2.1643	2.4542	2.5469	4.3485	5.3428	4.0961	3.7842	4.7071
H2	1.0958		1.7689	1.7772	2.1758	3.0712	2.5207	2.7370	2.5008	4.7798	5.7519	4.7228	4.0302	4.7696
H3	1.0938	1.7689		1.7729	2.1647	2.4780	2.4926	3.4016	3.6169	4.9845	5.9903	4.5649	4.6518	5.6663
H4	1.0950	1.7772	1.7729		2.1748	2.5047	3.0804	2.7187	2.6550	4.7586	5.7004	4.4985	4.0678	4.8880
C5	1.5270	2.1758	2.1647	2.1748		1.0993	1.0994	1.4601	2.1291	2.8544	3.8589	2.5943	2.5295	3.6355
H6	2.1503	3.0712	2.4780	2.5047	1.0993		1.7708	2.1015	2.9195	2.8439	3.7853	2.2367	2.8909	4.0765
H7	2.1643	2.5207	2.4926	3.0804	1.0994	1.7708		2.1154	2.7763	2.8574	3.8403	2.6378	2.8204	3.9180
N8	2.4542	2.7370	3.4016	2.7187	1.4601	2.1015	2.1154		1.0109	2.3398	3.2147	2.5571	1.3770	2.2835
H9	2.5469	2.5008	3.6169	2.6550	2.1291	2.9195	2.7763	1.0109		3.2129	3.9927	3.5486	1.9935	2.4222
N10	4.3485	4.7798	4.9845	4.7586	2.8544	2.8439	2.8574	2.3398	3.2129		1.0098	1.0096	1.3865	2.2897
H11	5.3428	5.7519	5.9903	5.7004	3.8589	3.7853	3.8403	3.2147	3.9927	1.0098		1.7090	2.0140	2.4544
H12	4.0961	4.7228	4.5649	4.4985	2.5943	2.2367	2.6378	2.5571	3.5486	1.0096	1.7090		2.0851	3.1619
C13	3.7842	4.0302	4.6518	4.0678	2.5295	2.8909	2.8204	1.3770	1.9935	1.3865	2.0140	2.0851		1.2295
O14	4.7071	4.7696	5.6663	4.8880	3.6355	4.0765	3.9180	2.2835	2.4222	2.2897	2.4544	3.1619	1.2295

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	108.831	C1	C5	H7	109.915
C1	C5	N8	110.467	H2	C1	H3	107.773
H2	C1	H4	108.432	H2	C1	C5	111.037
H3	C1	H4	108.190	H3	C1	C5	110.282
H4	C1	C5	111.014	C5	N8	H9	117.848
C5	N8	C13	126.114	H6	C5	H7	107.292
H6	C5	N8	109.579	H7	C5	N8	110.683
N8	C13	N10	115.701	N8	C13	O14	122.245
H9	N8	C13	112.288	N10	C13	O14	122.042
H11	N10	H12	115.624	H11	N10	C13	113.448
H12	N10	C13	120.144

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

using model chemistry: B3LYP/6-31+G**

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	ESP
1	C	-0.620	-0.353
2	H	0.160	0.106
3	H	0.155	0.074
4	H	0.166	0.098
5	C	-0.068	0.482
6	H	0.130	-0.035
7	H	0.156	-0.034
8	N	-0.449	-0.795
9	H	0.313	0.357
10	N	-0.597	-0.914
11	H	0.321	0.390
12	H	0.276	0.359
13	C	0.625	0.920
14	O	-0.567	-0.654

	x	y	z	Total
	-3.554	2.942	-0.558	4.647
CHELPG
AIM
ESP	-3.531	2.894	-0.606	4.605

	x	y	z
x	10.296	-0.261	0.099
y	-0.261	8.595	0.010
z	0.099	0.010	6.407

<r²>	205.100
(<r²>)^1/2	14.321

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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