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	hartrees
Energy at 0K	-303.824886
Energy at 298.15K	-303.835286
Nuclear repulsion energy	244.643925

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3765	3582	37.34
2	A	3683	3504	32.76
3	A	3636	3460	22.22
4	A	3173	3019	19.45
5	A	3158	3005	26.16
6	A	3077	2927	18.19
7	A	3063	2914	33.62
8	A	3029	2882	42.94
9	A	1852	1762	471.63
10	A	1641	1562	184.20
11	A	1546	1471	2.74
12	A	1521	1447	3.77
13	A	1510	1437	7.62
14	A	1476	1404	155.80
15	A	1466	1395	120.90
16	A	1431	1361	18.76
17	A	1368	1302	16.66
18	A	1311	1248	3.05
19	A	1224	1165	20.44
20	A	1176	1119	1.52
21	A	1138	1082	17.37
22	A	1082	1030	14.22
23	A	1012	963	1.65
24	A	913	869	2.46
25	A	829	789	0.75
26	A	784	746	64.22
27	A	601	572	60.56
28	A	563	536	22.62
29	A	541	515	119.54
30	A	492	468	31.30
31	A	387	368	132.84
32	A	364	346	0.98
33	A	276	262	2.81
34	A	196	186	3.08
35	A	112	107	7.11
36	A	49	47	0.32

Atom	x (Å)	y (Å)	z (Å)
C1	-2.612	-0.222	0.020
H2	-2.675	-0.996	0.790
H3	-3.428	0.483	0.188
H4	-2.763	-0.693	-0.955
C5	-1.271	0.490	0.075
H6	-1.263	1.283	-0.685
H7	-1.145	0.981	1.049
N8	-0.193	-0.444	-0.181
H9	-0.391	-1.425	-0.058
N10	1.465	1.168	0.052
H11	2.454	1.334	-0.040
H12	0.873	1.839	-0.408
C13	1.144	-0.173	-0.021
O14	1.983	-1.055	0.071

	C1	H2	H3	H4	C5	H6	H7	N8	H9	N10	H11	H12	C13	O14
C1		1.0937	1.0915	1.0928	1.5189	2.1401	2.1581	2.4372	2.5269	4.3073	5.2992	4.0712	3.7567	4.6702
H2	1.0937		1.7656	1.7727	2.1659	3.0600	2.5135	2.7217	2.4741	4.7295	5.6941	4.6971	3.9905	4.7139
H3	1.0915	1.7656		1.7697	2.1594	2.4672	2.4896	3.3852	3.5950	4.9423	5.9468	4.5485	4.6237	5.6265
H4	1.0928	1.7727	1.7697		2.1642	2.4948	3.0714	2.6951	2.6390	4.7275	5.6703	4.4640	4.0506	4.8689
C5	1.5189	2.1659	2.1594	2.1642		1.0984	1.0984	1.4494	2.1117	2.8190	3.8209	2.5789	2.5068	3.6026
H6	2.1401	3.0600	2.4672	2.4948	1.0984		1.7647	2.0935	2.9129	2.8287	3.7727	2.2248	2.8911	4.0714
H7	2.1581	2.5135	2.4896	3.0714	1.0984	1.7647		2.1099	2.7540	2.8006	3.7767	2.6332	2.7785	3.8588
N8	2.4372	2.7217	3.3852	2.6951	1.4494	2.0935	2.1099		1.0077	2.3242	3.1915	2.5301	1.3740	2.2743
H9	2.5269	2.4741	3.5950	2.6390	2.1117	2.9129	2.7540	1.0077		3.1902	3.9625	3.5174	1.9812	2.4062
N10	4.3073	4.7295	4.9423	4.7275	2.8190	2.8287	2.8006	2.3242	3.1902		1.0066	1.0067	1.3805	2.2822
H11	5.2992	5.6941	5.9468	5.6703	3.8209	3.7727	3.7767	3.1915	3.9625	1.0066		1.6996	1.9963	2.4373
H12	4.0712	4.6971	4.5485	4.4640	2.5789	2.2248	2.6332	2.5301	3.5174	1.0067	1.6996		2.0670	3.1365
C13	3.7567	3.9905	4.6237	4.0506	2.5068	2.8911	2.7785	1.3740	1.9812	1.3805	1.9963	2.0670		1.2205
O14	4.6702	4.7139	5.6265	4.8689	3.6026	4.0714	3.8588	2.2743	2.4062	2.2822	2.4373	3.1365	1.2205

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	108.639	C1	C5	H7	110.051
C1	C5	N8	110.363	H2	C1	H3	107.792
H2	C1	H4	108.335	H2	C1	C5	110.949
H3	C1	H4	108.225	H3	C1	C5	110.564
H4	C1	C5	110.865	C5	N8	H9	117.371
C5	N8	C13	125.194	H6	C5	H7	106.894
H6	C5	N8	109.735	H7	C5	N8	111.067
N8	C13	N10	115.081	N8	C13	O14	122.355
H9	N8	C13	111.649	N10	C13	O14	122.554
H11	N10	H12	115.168	H11	N10	C13	112.562
H12	N10	C13	119.140

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

using model chemistry: mPW1PW91/6-31G**

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	-0.432
2	H	0.146
3	H	0.147
4	H	0.152
5	C	-0.084
6	H	0.129
7	H	0.148
8	N	-0.580
9	H	0.293
10	N	-0.672
11	H	0.299
12	H	0.279
13	C	0.718
14	O	-0.541

	x	y	z	Total
	-3.091	2.647	-0.607	4.115
CHELPG
AIM
ESP

	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>	201.266
(<r²>)^1/2	14.187

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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