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	hartrees
Energy at 0K	-303.839329
Energy at 298.15K	-303.849693
Nuclear repulsion energy	245.172316

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3725	3576	33.50
2	A	3655	3510	30.26
3	A	3606	3462	19.60
4	A	3142	3017	22.75
5	A	3127	3002	30.64
6	A	3053	2931	19.93
7	A	3035	2914	30.63
8	A	3003	2883	45.95
9	A	1827	1755	519.57
10	A	1622	1558	176.98
11	A	1530	1469	2.75
12	A	1502	1442	3.46
13	A	1488	1429	8.50
14	A	1462	1403	75.68
15	A	1447	1389	202.82
16	A	1409	1353	23.87
17	A	1358	1304	18.52
18	A	1304	1252	0.71
19	A	1210	1162	20.09
20	A	1165	1119	1.13
21	A	1127	1082	20.99
22	A	1073	1030	16.47
23	A	1004	963	2.02
24	A	903	867	2.63
25	A	824	791	0.46
26	A	784	753	49.45
27	A	590	566	46.96
28	A	557	534	17.77
29	A	535	513	123.00
30	A	477	458	27.02
31	A	374	359	116.06
32	A	356	342	4.93
33	A	269	258	3.24
34	A	195	188	3.33
35	A	105	101	6.70
36	A	58	56	0.97

Atom	x (Å)	y (Å)	z (Å)
C1	-2.602	-0.226	0.044
H2	-2.644	-0.958	0.854
H3	-3.420	0.480	0.188
H4	-2.766	-0.748	-0.900
C5	-1.268	0.493	0.038
H6	-1.273	1.244	-0.762
H7	-1.125	1.031	0.982
N8	-0.190	-0.450	-0.181
H9	-0.397	-1.430	-0.084
N10	1.449	1.168	0.067
H11	2.434	1.350	-0.022
H12	0.850	1.834	-0.392
C13	1.144	-0.176	-0.019
O14	1.986	-1.047	0.069

	C1	H2	H3	H4	C5	H6	H7	N8	H9	N10	H11	H12	C13	O14
C1		1.0919	1.0898	1.0913	1.5157	2.1394	2.1547	2.4330	2.5161	4.2844	5.2778	4.0438	3.7472	4.6614
H2	1.0919		1.7641	1.7703	2.1595	3.0555	2.5058	2.7109	2.4802	4.6785	5.6463	4.6425	3.9650	4.6970
H3	1.0898	1.7641		1.7665	2.1573	2.4687	2.4904	3.3812	3.5864	4.9187	5.9223	4.5170	4.6156	5.6189
H4	1.0913	1.7703	1.7665		2.1595	2.4931	3.0660	2.6909	2.5969	4.7298	5.6758	4.4720	4.0485	4.8589
C5	1.5157	2.1595	2.1573	2.1595		1.0970	1.0962	1.4486	2.1148	2.7996	3.8007	2.5434	2.5038	3.6003
H6	2.1394	3.0555	2.4687	2.4931	1.0970		1.7632	2.0930	2.8948	2.8467	3.7823	2.2345	2.9005	4.0698
H7	2.1547	2.5058	2.4904	3.0660	1.0962	1.7632		2.1018	2.7789	2.7348	3.7116	2.5364	2.7580	3.8508
N8	2.4330	2.7109	3.3812	2.6909	1.4486	2.0930	2.1018		1.0065	2.3163	3.1862	2.5183	1.3715	2.2705
H9	2.5161	2.4802	3.5864	2.5969	2.1148	2.8948	2.7789	1.0065		3.1907	3.9684	3.5076	1.9876	2.4184
N10	4.2844	4.6785	4.9187	4.7298	2.7996	2.8467	2.7348	2.3163	3.1907		1.0060	1.0064	1.3812	2.2793
H11	5.2778	5.6463	5.9223	5.6758	3.8007	3.7823	3.7116	3.1862	3.9684	1.0060		1.6974	1.9985	2.4401
H12	4.0438	4.6425	4.5170	4.4720	2.5434	2.2345	2.5364	2.5183	3.5076	1.0064	1.6974		2.0654	3.1308
C13	3.7472	3.9650	4.6156	4.0485	2.5038	2.9005	2.7580	1.3715	1.9876	1.3812	1.9985	2.0654		1.2145
O14	4.6614	4.6970	5.6189	4.8589	3.6003	4.0698	3.8508	2.2705	2.4184	2.2793	2.4401	3.1308	1.2145

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	108.881	C1	C5	H7	110.130
C1	C5	N8	110.300	H2	C1	H3	107.916
H2	C1	H4	108.355	H2	C1	C5	110.771
H3	C1	H4	108.173	H3	C1	C5	110.718
H4	C1	C5	110.803	C5	N8	H9	117.813
C5	N8	C13	125.188	H6	C5	H7	107.018
H6	C5	N8	109.836	H7	C5	N8	110.605
N8	C13	N10	114.595	N8	C13	O14	122.687
H9	N8	C13	112.500	N10	C13	O14	122.701
H11	N10	H12	115.016	H11	N10	C13	112.739
H12	N10	C13	118.943

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

using model chemistry: B1B95/6-311G**

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
1	C	-0.383
2	H	0.135
3	H	0.134
4	H	0.138
5	C	-0.123
6	H	0.124
7	H	0.143
8	N	-0.441
9	H	0.242
10	N	-0.482
11	H	0.235
12	H	0.218
13	C	0.461
14	O	-0.400

	x	y	z	Total
	-3.128	2.650	-0.614	4.145
CHELPG
AIM
ESP

	x	y	z
x	9.481	-0.123	0.142
y	-0.123	7.782	-0.067
z	0.142	-0.067	5.458

<r²>	200.593
(<r²>)^1/2	14.163

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

using model chemistry: B1B95/6-311G**

States and conformations

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