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	hartrees
Energy at 0K	-303.779613
Energy at 298.15K	-303.789933
Nuclear repulsion energy	245.235246

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3734	3576	32.73
2	A	3675	3519	33.16
3	A	3612	3459	20.57
4	A	3156	3023	17.61
5	A	3141	3008	23.51
6	A	3060	2931	16.94
7	A	3040	2912	25.80
8	A	2998	2872	45.02
9	A	1838	1761	461.66
10	A	1616	1548	161.02
11	A	1530	1465	3.40
12	A	1499	1435	2.40
13	A	1486	1423	6.18
14	A	1456	1394	213.22
15	A	1445	1384	58.88
16	A	1403	1344	10.62
17	A	1353	1296	16.73
18	A	1298	1243	0.62
19	A	1215	1164	19.47
20	A	1169	1120	1.14
21	A	1127	1079	17.29
22	A	1072	1027	14.36
23	A	1003	961	1.64
24	A	901	863	2.32
25	A	819	784	0.55
26	A	784	751	45.78
27	A	583	558	49.08
28	A	554	530	48.52
29	A	540	517	86.02
30	A	474	454	25.46
31	A	377	361	93.25
32	A	354	339	1.81
33	A	265	254	3.53
34	A	191	183	3.26
35	A	100	96	5.92
36	A	57	55	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.600	-0.229	0.067
H2	-2.625	-0.920	0.914
H3	-3.418	0.481	0.187
H4	-2.775	-0.800	-0.847
C5	-1.268	0.496	0.003
H6	-1.294	1.213	-0.829
H7	-1.115	1.078	0.921
N8	-0.189	-0.446	-0.183
H9	-0.399	-1.427	-0.113
N10	1.449	1.168	0.085
H11	2.434	1.342	-0.014
H12	0.857	1.832	-0.385
C13	1.143	-0.177	-0.016
O14	1.984	-1.049	0.066

	C1	H2	H3	H4	C5	H6	H7	N8	H9	N10	H11	H12	C13	O14
C1		1.0928	1.0907	1.0925	1.5172	2.1418	2.1546	2.4329	2.5116	4.2825	5.2742	4.0496	3.7439	4.6559
H2	1.0928		1.7669	1.7716	2.1618	3.0590	2.5048	2.7128	2.5028	4.6518	5.6192	4.6241	3.9515	4.6876
H3	1.0907	1.7669		1.7677	2.1578	2.4654	2.4902	3.3799	3.5842	4.9161	5.9191	4.5196	4.6131	5.6158
H4	1.0925	1.7716	1.7677		2.1620	2.4992	3.0678	2.6934	2.5649	4.7522	5.6944	4.5092	4.0539	4.8522
C5	1.5172	2.1618	2.1578	2.1620		1.0991	1.0972	1.4445	2.1134	2.8000	3.7983	2.5401	2.5035	3.6008
H6	2.1418	3.0590	2.4654	2.4992	1.0991		1.7639	2.0957	2.8783	2.8916	3.8191	2.2820	2.9213	4.0821
H7	2.1546	2.5048	2.4902	3.0678	1.0972	1.7639		2.0972	2.8030	2.6975	3.6796	2.4817	2.7477	3.8543
N8	2.4329	2.7128	3.3799	2.6934	1.4445	2.0957	2.0972		1.0055	2.3152	3.1798	2.5152	1.3696	2.2687
H9	2.5116	2.5028	3.5842	2.5649	2.1134	2.8783	2.8030	1.0055		3.1918	3.9634	3.5034	1.9879	2.4193
N10	4.2825	4.6518	4.9161	4.7522	2.8000	2.8916	2.6975	2.3152	3.1918		1.0061	1.0062	1.3825	2.2807
H11	5.2742	5.6192	5.9191	5.6944	3.7983	3.8191	3.6796	3.1798	3.9634	1.0061		1.6933	1.9936	2.4347
H12	4.0496	4.6241	4.5196	4.5092	2.5401	2.2820	2.4817	2.5152	3.5034	1.0062	1.6933		2.0624	3.1264
C13	3.7439	3.9515	4.6131	4.0539	2.5035	2.9213	2.7477	1.3696	1.9879	1.3825	1.9936	2.0624		1.2142
O14	4.6559	4.6876	5.6158	4.8522	3.6008	4.0821	3.8543	2.2687	2.4193	2.2807	2.4347	3.1264	1.2142

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	108.843	C1	C5	H7	109.958
C1	C5	N8	110.435	H2	C1	H3	108.040
H2	C1	H4	108.334	H2	C1	C5	110.801
H3	C1	H4	108.133	H3	C1	C5	110.603
H4	C1	C5	110.828	C5	N8	H9	118.111
C5	N8	C13	125.632	H6	C5	H7	106.857
H6	C5	N8	110.216	H7	C5	N8	110.454
N8	C13	N10	114.537	N8	C13	O14	122.700
H9	N8	C13	112.748	N10	C13	O14	122.743
H11	N10	H12	114.591	H11	N10	C13	112.200
H12	N10	C13	118.550

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

using model chemistry: B1B95/6-31G(2df,p)

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	-0.429
2	H	0.142
3	H	0.140
4	H	0.142
5	C	-0.137
6	H	0.114
7	H	0.131
8	N	-0.372
9	H	0.262
10	N	-0.588
11	H	0.273
12	H	0.261
13	C	0.476
14	O	-0.416

	x	y	z	Total
	-3.048	2.496	-0.668	3.996
CHELPG
AIM
ESP

	x	y	z
x	9.391	-0.100	0.158
y	-0.100	7.660	-0.080
z	0.158	-0.080	5.342

<r²>	200.073
(<r²>)^1/2	14.145

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

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

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