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	hartrees
Energy at 0K	-302.292342
Energy at 298.15K	-302.302534
Nuclear repulsion energy	245.263682

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3617	3549	42.85
2	A	3545	3479	36.28
3	A	3489	3423	14.75
4	A	3096	3038	10.20
5	A	3075	3017	15.53
6	A	2996	2940	13.61
7	A	2952	2897	24.83
8	A	2909	2854	46.54
9	A	1827	1793	414.09
10	A	1580	1551	233.04
11	A	1494	1466	3.02
12	A	1467	1440	4.38
13	A	1453	1426	78.87
14	A	1452	1425	123.64
15	A	1406	1380	20.35
16	A	1374	1349	16.41
17	A	1304	1280	3.88
18	A	1254	1231	0.98
19	A	1210	1188	15.79
20	A	1141	1120	1.21
21	A	1108	1087	3.29
22	A	1057	1038	17.38
23	A	1003	984	0.67
24	A	894	878	3.48
25	A	804	789	2.42
26	A	754	740	51.97
27	A	576	565	51.95
28	A	539	529	38.49
29	A	526	516	99.58
30	A	465	456	25.00
31	A	369	362	125.43
32	A	360	353	0.13
33	A	271	266	5.49
34	A	192	189	3.61
35	A	106	104	6.74
36	A	40	40	1.52

Atom	x (Å)	y (Å)	z (Å)
C1	-2.583	-0.231	0.073
H2	-2.606	-0.921	0.935
H3	-3.414	0.483	0.191
H4	-2.766	-0.817	-0.844
C5	-1.259	0.484	-0.003
H6	-1.287	1.206	-0.851
H7	-1.090	1.085	0.916
N8	-0.190	-0.457	-0.184
H9	-0.397	-1.453	-0.115
N10	1.416	1.174	0.082
H11	2.412	1.375	0.006
H12	0.795	1.847	-0.370
C13	1.138	-0.172	-0.018
O14	1.999	-1.039	0.066

	C1	H2	H3	H4	C5	H6	H7	N8	H9	N10	H11	H12	C13	O14
C1		1.1042	1.1015	1.1040	1.5069	2.1439	2.1607	2.4173	2.5116	4.2386	5.2471	3.9904	3.7228	4.6533
H2	1.1042		1.7828	1.7885	2.1614	3.0743	2.5147	2.7029	2.5028	4.6148	5.5963	4.5752	3.9356	4.6882
H3	1.1015	1.7828		1.7835	2.1637	2.4755	2.5072	3.3787	3.5975	4.8800	5.8963	4.4595	4.6036	5.6246
H4	1.1040	1.7885	1.7835		2.1613	2.5056	3.0857	2.6830	2.5587	4.7234	5.6866	4.4721	4.0423	4.8565
C5	1.5069	2.1614	2.1637	2.1613		1.1132	1.1108	1.4354	2.1232	2.7636	3.7772	2.4917	2.4853	3.5976
H6	2.1439	3.0743	2.4755	2.5056	1.1132		1.7815	2.1004	2.8988	2.8598	3.8008	2.2311	2.9113	4.0847
H7	2.1607	2.5147	2.5072	3.0857	1.1108	1.7815		2.0970	2.8254	2.6427	3.6300	2.4058	2.7235	3.8445
N8	2.4173	2.7029	3.3787	2.6830	1.4354	2.1004	2.0970		1.0198	2.3046	3.1880	2.5121	1.3687	2.2796
H9	2.5116	2.5028	3.5975	2.5587	2.1232	2.8988	2.8254	1.0198		3.1982	3.9880	3.5176	2.0017	2.4386
N10	4.2386	4.6148	4.8800	4.7234	2.7636	2.8598	2.6427	2.3046	3.1982		1.0188	1.0207	1.3785	2.2895
H11	5.2471	5.5963	5.8963	5.6866	3.7772	3.8008	3.6300	3.1880	3.9880	1.0188		1.7254	2.0045	2.4506
H12	3.9904	4.5752	4.4595	4.4721	2.4917	2.2311	2.4058	2.5121	3.5176	1.0207	1.7254		2.0779	3.1576
C13	3.7228	3.9356	4.6036	4.0423	2.4853	2.9113	2.7235	1.3687	2.0017	1.3785	2.0045	2.0779		1.2251
O14	4.6533	4.6882	5.6246	4.8565	3.5976	4.0847	3.8445	2.2796	2.4386	2.2895	2.4506	3.1576	1.2251

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	108.891	C1	C5	H7	110.341
C1	C5	N8	110.463	H2	C1	H3	107.853
H2	C1	H4	108.184	H2	C1	C5	110.798
H3	C1	H4	107.931	H3	C1	C5	111.141
H4	C1	C5	110.806	C5	N8	H9	118.738
C5	N8	C13	124.809	H6	C5	H7	106.460
H6	C5	N8	110.363	H7	C5	N8	110.237
N8	C13	N10	114.043	N8	C13	O14	122.919
H9	N8	C13	113.056	N10	C13	O14	123.017
H11	N10	H12	115.558	H11	N10	C13	112.599
H12	N10	C13	119.258

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

using model chemistry: LSDA/6-31G*

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	-0.577
2	H	0.192
3	H	0.193
4	H	0.192
5	C	-0.198
6	H	0.167
7	H	0.188
8	N	-0.545
9	H	0.345
10	N	-0.752
11	H	0.355
12	H	0.335
13	C	0.575
14	O	-0.470

	x	y	z	Total
	-3.122	2.522	-0.687	4.072
CHELPG
AIM
ESP

	x	y	z
x	9.348	-0.154	0.224
y	-0.154	7.697	-0.098
z	0.224	-0.098	4.976

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G*

States and conformations

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