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	hartrees
Energy at 0K	-302.128638
Energy at 298.15K	-302.139051
HF Energy	-302.128638
Nuclear repulsion energy	243.340293

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3762	3565	41.47
2	A	3661	3469	35.06
3	A	3636	3446	34.24
4	A	3178	3012	16.38
5	A	3169	3003	22.40
6	A	3092	2931	12.21
7	A	3064	2904	38.31
8	A	3034	2876	33.78
9	A	1808	1714	399.97
10	A	1694	1606	138.01
11	A	1595	1511	6.77
12	A	1574	1492	9.48
13	A	1568	1487	9.75
14	A	1499	1421	12.72
15	A	1471	1395	8.68
16	A	1450	1375	343.07
17	A	1403	1330	31.42
18	A	1349	1279	0.82
19	A	1232	1167	19.21
20	A	1204	1141	3.28
21	A	1136	1076	11.68
22	A	1080	1024	14.63
23	A	1004	952	0.62
24	A	923	875	4.79
25	A	881	835	0.34
26	A	822	779	137.39
27	A	582	552	7.94
28	A	573	543	186.50
29	A	553	524	13.21
30	A	501	475	2.86
31	A	378	358	0.01
32	A	371	352	201.50
33	A	275	261	0.09
34	A	210	199	5.00
35	A	90	86	0.53
36	A	39	37	5.59

Atom	x (Å)	y (Å)	z (Å)
C1	-2.628	-0.221	-0.003
H2	-2.706	-1.036	0.725
H3	-3.443	0.483	0.187
H4	-2.749	-0.636	-1.008
C5	-1.271	0.479	0.119
H6	-1.244	1.309	-0.599
H7	-1.156	0.911	1.122
N8	-0.191	-0.468	-0.179
H9	-0.399	-1.455	-0.076
N10	1.437	1.188	0.019
H11	2.425	1.422	0.017
H12	0.825	1.853	-0.442
C13	1.154	-0.176	-0.021
O14	2.024	-1.048	0.077

	C1	H2	H3	H4	C5	H6	H7	N8	H9	N10	H11	H12	C13	O14
C1		1.0955	1.0939	1.0938	1.5316	2.1474	2.1716	2.4561	2.5486	4.3026	5.3130	4.0521	3.7824	4.7251
H2	1.0955		1.7721	1.7789	2.1730	3.0641	2.5206	2.7326	2.4774	4.7553	5.7329	4.7095	4.0244	4.7738
H3	1.0939	1.7721		1.7781	2.1729	2.4771	2.5080	3.4084	3.6182	4.9339	5.9448	4.5269	4.6489	5.6780
H4	1.0938	1.7789	1.7781		2.1671	2.4928	3.0772	2.6947	2.6576	4.6806	5.6614	4.3919	4.0522	4.9119
C5	1.5316	2.1730	2.1729	2.1671		1.0973	1.0986	1.4674	2.1308	2.8016	3.8156	2.5686	2.5163	3.6316
H6	2.1474	3.0641	2.4771	2.4928	1.0973		1.7687	2.1078	2.9374	2.7542	3.7217	2.1454	2.8793	4.0849
H7	2.1716	2.5206	2.5080	3.0772	1.0986	1.7687		2.1273	2.7580	2.8313	3.7816	2.6943	2.7971	3.8775
N8	2.4561	2.7326	3.4084	2.6947	1.4674	2.1078	2.1273		1.0146	2.3307	3.2324	2.5469	1.3850	2.3031
H9	2.5486	2.4774	3.6182	2.6576	2.1308	2.9374	2.7580	1.0146		3.2204	4.0325	3.5465	2.0130	2.4618
N10	4.3026	4.7553	4.9339	4.6806	2.8016	2.7542	2.8313	2.3307	3.2204		1.0147	1.0143	1.3943	2.3122
H11	5.3130	5.7329	5.9448	5.6614	3.8156	3.7217	3.7816	3.2324	4.0325	1.0147		1.7189	2.0419	2.5022
H12	4.0521	4.7095	4.5269	4.3919	2.5686	2.1454	2.6943	2.5469	3.5465	1.0143	1.7189		2.0983	3.1807
C13	3.7824	4.0244	4.6489	4.0522	2.5163	2.8793	2.7971	1.3850	2.0130	1.3943	2.0419	2.0983		1.2348
O14	4.7251	4.7738	5.6780	4.9119	3.6316	4.0849	3.8775	2.3031	2.4618	2.3122	2.5022	3.1807	1.2348

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	108.407	C1	C5	H7	110.218
C1	C5	N8	109.949	H2	C1	H3	108.076
H2	C1	H4	108.695	H2	C1	C5	110.519
H3	C1	H4	108.736	H3	C1	C5	110.606
H4	C1	C5	110.146	C5	N8	H9	117.127
C5	N8	C13	123.785	H6	C5	H7	107.305
H6	C5	N8	109.696	H7	C5	N8	111.187
N8	C13	N10	113.980	N8	C13	O14	122.977
H9	N8	C13	113.142	N10	C13	O14	123.042
H11	N10	H12	115.817	H11	N10	C13	114.994
H12	N10	C13	120.363

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

using model chemistry: wB97X-D/3-21G*

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	-0.635
2	H	0.224
3	H	0.222
4	H	0.224
5	C	-0.230
6	H	0.215
7	H	0.215
8	N	-0.753
9	H	0.342
10	N	-0.833
11	H	0.341
12	H	0.329
13	C	0.899
14	O	-0.560

	x	y	z	Total
	-3.402	2.959	0.001	4.509
CHELPG
AIM
ESP

	x	y	z
x	7.951	-0.248	-0.001
y	-0.248	6.637	0.000
z	-0.001	0.000	3.973

<r²>	203.240
(<r²>)^1/2	14.256

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

using model chemistry: wB97X-D/3-21G*

States and conformations

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