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	hartrees
Energy at 0K	-304.012580
Energy at 298.15K	-304.022913
Nuclear repulsion energy	244.189788

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3694	3570	33.65
2	A	3622	3501	28.18
3	A	3579	3459	19.22
4	A	3108	3004	23.95
5	A	3094	2990	30.81
6	A	3033	2931	19.94
7	A	3008	2908	29.98
8	A	2989	2889	41.09
9	A	1776	1716	501.23
10	A	1625	1570	142.30
11	A	1534	1483	3.25
12	A	1506	1456	4.47
13	A	1497	1447	6.69
14	A	1462	1413	11.98
15	A	1426	1378	205.16
16	A	1419	1371	79.54
17	A	1370	1324	30.27
18	A	1305	1262	3.31
19	A	1197	1157	16.36
20	A	1169	1130	1.14
21	A	1121	1084	35.09
22	A	1063	1027	15.22
23	A	988	955	2.26
24	A	896	866	2.54
25	A	827	799	0.74
26	A	775	749	37.20
27	A	589	569	42.38
28	A	553	535	10.00
29	A	519	502	114.30
30	A	476	461	19.49
31	A	377	365	127.69
32	A	361	349	1.69
33	A	266	258	2.08
34	A	196	190	3.68
35	A	102	99	5.11
36	A	49	47	0.40

Atom	x (Å)	y (Å)	z (Å)
C1	-2.623	-0.221	-0.002
H2	-2.703	-0.990	0.769
H3	-3.440	0.485	0.145
H4	-2.754	-0.697	-0.974
C5	-1.281	0.492	0.079
H6	-1.249	1.273	-0.688
H7	-1.182	0.991	1.049
N8	-0.192	-0.449	-0.134
H9	-0.394	-1.429	-0.023
N10	1.478	1.168	0.045
H11	2.460	1.343	-0.084
H12	0.861	1.849	-0.363
C13	1.150	-0.175	-0.016
O14	1.991	-1.055	0.052

	C1	H2	H3	H4	C5	H6	H7	N8	H9	N10	H11	H12	C13	O14
C1		1.0915	1.0894	1.0906	1.5218	2.1426	2.1562	2.4453	2.5350	4.3298	5.3186	4.0683	3.7730	4.6889
H2	1.0915		1.7623	1.7689	2.1664	3.0588	2.5126	2.7228	2.4801	4.7599	5.7292	4.6945	4.0155	4.7488
H3	1.0894	1.7623		1.7663	2.1594	2.4725	2.4836	3.3907	3.6006	4.9654	5.9658	4.5398	4.6392	5.6452
H4	1.0906	1.7689	1.7663		2.1662	2.4951	3.0680	2.7079	2.6476	4.7352	5.6687	4.4629	4.0532	4.8678
C5	1.5218	2.1664	2.1594	2.1662		1.0951	1.0952	1.4549	2.1181	2.8406	3.8399	2.5736	2.5224	3.6193
H6	2.1426	3.0588	2.4725	2.4951	1.0951		1.7612	2.0951	2.9106	2.8256	3.7583	2.2109	2.8812	4.0576
H7	2.1562	2.5126	2.4836	3.0680	1.0952	1.7612		2.1101	2.7613	2.8487	3.8307	2.6277	2.8165	3.9048
N8	2.4453	2.7228	3.3907	2.7079	1.4549	2.0951	2.1101		1.0067	2.3308	3.2005	2.5376	1.3743	2.2730
H9	2.5350	2.4801	3.6006	2.6476	2.1181	2.9106	2.7613	1.0067		3.2016	3.9787	3.5260	1.9889	2.4153
N10	4.3298	4.7599	4.9654	4.7352	2.8406	2.8256	2.8487	2.3308	3.2016		1.0059	1.0057	1.3836	2.2812
H11	5.3186	5.7292	5.9658	5.6687	3.8399	3.7583	3.8307	3.2005	3.9787	1.0059		1.7004	2.0061	2.4469
H12	4.0683	4.6945	4.5398	4.4629	2.5736	2.2109	2.6277	2.5376	3.5260	1.0057	1.7004		2.0735	3.1436
C13	3.7730	4.0155	4.6392	4.0532	2.5224	2.8812	2.8165	1.3743	1.9889	1.3836	2.0061	2.0735		1.2193
O14	4.6889	4.7488	5.6452	4.8678	3.6193	4.0576	3.9048	2.2730	2.4153	2.2812	2.4469	3.1436	1.2193

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	108.824	C1	C5	H7	109.882
C1	C5	N8	110.443	H2	C1	H3	107.818
H2	C1	H4	108.318	H2	C1	C5	110.916
H3	C1	H4	108.238	H3	C1	C5	110.486
H4	C1	C5	110.955	C5	N8	H9	117.576
C5	N8	C13	126.120	H6	C5	H7	107.043
H6	C5	N8	109.681	H7	C5	N8	110.886
N8	C13	N10	115.382	N8	C13	O14	122.308
H9	N8	C13	112.383	N10	C13	O14	122.299
H11	N10	H12	115.401	H11	N10	C13	113.235
H12	N10	C13	119.580

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

using model chemistry: B3LYP/cc-pVTZ

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	-0.309	-0.369
2	H	0.100	0.108
3	H	0.103	0.082
4	H	0.105	0.099
5	C	-0.053	0.436
6	H	0.070	-0.028
7	H	0.089	-0.030
8	N	-0.158	-0.690
9	H	0.141	0.328
10	N	-0.257	-0.812
11	H	0.160	0.362
12	H	0.146	0.323
13	C	0.234	0.795
14	O	-0.369	-0.603

	x	y	z	Total
	-3.245	2.750	-0.547	4.289
CHELPG
AIM
ESP	-3.276	2.727	-0.590	4.303

	x	y	z
x	10.292	-0.098	0.055
y	-0.098	8.393	-0.050
z	0.055	-0.050	6.044

<r²>	203.214
(<r²>)^1/2	14.255

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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