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	hartrees
Energy at 0K	-303.772604
Energy at 298.15K	-303.783011
Nuclear repulsion energy	243.987588

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3708	3548	30.18
2	A	3634	3477	27.48
3	A	3591	3436	18.02
4	A	3153	3017	22.32
5	A	3139	3003	29.69
6	A	3063	2931	19.56
7	A	3049	2917	35.13
8	A	3019	2888	43.44
9	A	1837	1758	452.35
10	A	1657	1586	155.66
11	A	1553	1486	2.49
12	A	1529	1462	4.95
13	A	1519	1454	7.58
14	A	1476	1412	31.61
15	A	1458	1395	241.29
16	A	1437	1375	27.70
17	A	1373	1313	21.57
18	A	1313	1256	3.96
19	A	1217	1165	20.28
20	A	1175	1124	1.56
21	A	1142	1092	24.99
22	A	1080	1034	14.20
23	A	1005	962	1.49
24	A	909	870	2.07
25	A	829	793	0.89
26	A	780	746	74.59
27	A	607	580	64.44
28	A	574	549	109.71
29	A	553	529	51.98
30	A	497	476	42.93
31	A	398	381	106.07
32	A	361	346	0.33
33	A	275	263	2.76
34	A	195	187	2.73
35	A	115	110	7.57
36	A	49	47	0.24

Atom	x (Å)	y (Å)	z (Å)
C1	-2.619	-0.220	0.016
H2	-2.686	-1.012	0.772
H3	-3.435	0.485	0.199
H4	-2.771	-0.672	-0.970
C5	-1.274	0.490	0.087
H6	-1.264	1.299	-0.659
H7	-1.147	0.961	1.073
N8	-0.194	-0.442	-0.191
H9	-0.393	-1.425	-0.060
N10	1.471	1.171	0.053
H11	2.463	1.332	-0.047
H12	0.890	1.838	-0.436
C13	1.147	-0.174	-0.022
O14	1.985	-1.059	0.076

	C1	H2	H3	H4	C5	H6	H7	N8	H9	N10	H11	H12	C13	O14
C1		1.0964	1.0943	1.0954	1.5220	2.1444	2.1632	2.4437	2.5315	4.3202	5.3145	4.0926	3.7664	4.6802
H2	1.0964		1.7695	1.7770	2.1717	3.0672	2.5204	2.7312	2.4732	4.7499	5.7168	4.7291	4.0029	4.7228
H3	1.0943	1.7695		1.7741	2.1633	2.4718	2.4948	3.3934	3.6008	4.9556	5.9638	4.5753	4.6345	5.6372
H4	1.0954	1.7770	1.7741		2.1694	2.5002	3.0788	2.7022	2.6550	4.7370	5.6807	4.4704	4.0620	4.8854
C5	1.5220	2.1717	2.1633	2.1694		1.1002	1.1004	1.4535	2.1124	2.8289	3.8340	2.6027	2.5133	3.6090
H6	2.1444	3.0672	2.4718	2.5002	1.1002		1.7680	2.0965	2.9213	2.8290	3.7774	2.2313	2.8964	4.0814
H7	2.1632	2.5204	2.4948	3.0788	1.1004	1.7680		2.1152	2.7464	2.8173	3.7981	2.6818	2.7839	3.8583
N8	2.4437	2.7312	3.3934	2.7022	1.4535	2.0965	2.1152		1.0109	2.3314	3.1989	2.5364	1.3781	2.2805
H9	2.5315	2.4732	3.6008	2.6550	2.1124	2.9213	2.7464	1.0109		3.1981	3.9704	3.5259	1.9845	2.4103
N10	4.3202	4.7499	4.9556	4.7370	2.8289	2.8290	2.8173	2.3314	3.1981		1.0104	1.0107	1.3860	2.2892
H11	5.3145	5.7168	5.9638	5.6807	3.8340	3.7774	3.7981	3.1989	3.9704	1.0104		1.6980	2.0010	2.4424
H12	4.0926	4.7291	4.5753	4.4704	2.6027	2.2313	2.6818	2.5364	3.5259	1.0107	1.6980		2.0704	3.1394
C13	3.7664	4.0029	4.6345	4.0620	2.5133	2.8964	2.7839	1.3781	1.9845	1.3860	2.0010	2.0704		1.2228
O14	4.6802	4.7228	5.6372	4.8854	3.6090	4.0814	3.8583	2.2805	2.4103	2.2892	2.4424	3.1394	1.2228

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	108.661	C1	C5	H7	110.112
C1	C5	N8	110.400	H2	C1	H3	107.745
H2	C1	H4	108.333	H2	C1	C5	111.030
H3	C1	H4	108.229	H3	C1	C5	110.486
H4	C1	C5	110.904	C5	N8	H9	116.858
C5	N8	C13	125.123	H6	C5	H7	106.913
H6	C5	N8	109.586	H7	C5	N8	111.076
N8	C13	N10	115.012	N8	C13	O14	122.414
H9	N8	C13	111.413	N10	C13	O14	122.563
H11	N10	H12	114.311	H11	N10	C13	112.284
H12	N10	C13	118.665

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

using model chemistry: B3PW91/6-31G*

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	ESP
1	C	-0.544	-0.449
2	H	0.181	0.130
3	H	0.184	0.104
4	H	0.187	0.124
5	C	-0.159	0.443
6	H	0.162	-0.021
7	H	0.183	-0.022
8	N	-0.630	-0.761
9	H	0.353	0.357
10	N	-0.793	-0.919
11	H	0.359	0.393
12	H	0.342	0.372
13	C	0.708	0.836
14	O	-0.533	-0.587

	x	y	z	Total
	-3.042	2.597	-0.654	4.052
CHELPG
AIM
ESP	-3.064	2.587	-0.702	4.071

	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>	202.224
(<r²>)^1/2	14.221

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

using model chemistry: B3PW91/6-31G*

States and conformations

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