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	hartrees
Energy at 0K	-303.638592
Energy at 298.15K	-303.648787
Nuclear repulsion energy	243.099856

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3603	3578	29.12
2	A	3537	3513	23.77
3	A	3484	3460	9.09
4	A	3055	3034	19.37
5	A	3039	3018	25.88
6	A	2972	2952	19.63
7	A	2935	2915	31.60
8	A	2915	2895	42.88
9	A	1732	1720	436.22
10	A	1565	1554	139.18
11	A	1476	1466	2.22
12	A	1452	1442	5.32
13	A	1443	1433	7.41
14	A	1402	1392	14.10
15	A	1388	1378	230.34
16	A	1362	1353	22.44
17	A	1312	1303	20.91
18	A	1257	1248	3.57
19	A	1164	1156	16.27
20	A	1125	1117	0.71
21	A	1090	1082	25.20
22	A	1035	1028	16.43
23	A	966	960	1.58
24	A	871	865	2.31
25	A	797	792	1.51
26	A	740	734	29.85
27	A	572	568	48.28
28	A	537	533	16.90
29	A	511	508	109.89
30	A	470	467	24.34
31	A	372	369	100.26
32	A	349	347	0.35
33	A	261	259	2.43
34	A	188	186	3.41
35	A	103	103	5.51
36	A	49	49	0.26

Atom	x (Å)	y (Å)	z (Å)
C1	-2.628	-0.223	-0.001
H2	-2.707	-1.003	0.770
H3	-3.450	0.486	0.154
H4	-2.762	-0.696	-0.984
C5	-1.283	0.488	0.082
H6	-1.251	1.282	-0.686
H7	-1.180	0.987	1.063
N8	-0.194	-0.453	-0.143
H9	-0.395	-1.439	-0.011
N10	1.471	1.179	0.052
H11	2.458	1.354	-0.101
H12	0.847	1.851	-0.384
C13	1.154	-0.174	-0.018
O14	2.005	-1.057	0.055

	C1	H2	H3	H4	C5	H6	H7	N8	H9	N10	H11	H12	C13	O14
C1		1.0998	1.0974	1.0988	1.5235	2.1513	2.1665	2.4486	2.5423	4.3322	5.3257	4.0650	3.7819	4.7078
H2	1.0998		1.7746	1.7818	2.1739	3.0758	2.5259	2.7301	2.4794	4.7684	5.7445	4.7026	4.0272	4.7671
H3	1.0974	1.7746		1.7794	2.1685	2.4850	2.4966	3.4022	3.6151	4.9710	5.9775	4.5413	4.6546	5.6708
H4	1.0988	1.7818	1.7794		2.1741	2.5063	3.0864	2.7135	2.6653	4.7441	5.6773	4.4579	4.0670	4.8926
C5	1.5235	2.1739	2.1685	2.1741		1.1049	1.1050	1.4568	2.1239	2.8395	3.8445	2.5717	2.5274	3.6337
H6	2.1513	3.0758	2.4850	2.5063	1.1049		1.7750	2.1027	2.9309	2.8221	3.7558	2.1952	2.8897	4.0774
H7	2.1665	2.5259	2.4966	3.0864	1.1050	1.7750		2.1207	2.7663	2.8435	3.8372	2.6362	2.8217	3.9168
N8	2.4486	2.7301	3.4022	2.7135	1.4568	2.1027	2.1207		1.0150	2.3393	3.2093	2.5396	1.3819	2.2894
H9	2.5423	2.4794	3.6151	2.6653	2.1239	2.9309	2.7663	1.0150		3.2154	3.9935	3.5363	1.9995	2.4311
N10	4.3322	4.7684	4.9710	4.7441	2.8395	2.8221	2.8435	2.3393	3.2154		1.0142	1.0150	1.3917	2.2998
H11	5.3257	5.7445	5.9775	5.6773	3.8445	3.7558	3.8372	3.2093	3.9935	1.0142		1.7093	2.0109	2.4588
H12	4.0650	4.7026	4.5413	4.4579	2.5717	2.1952	2.6362	2.5396	3.5363	1.0150	1.7093		2.0808	3.1613
C13	3.7819	4.0272	4.6546	4.0670	2.5274	2.8897	2.8217	1.3819	1.9995	1.3917	2.0109	2.0808		1.2291
O14	4.7078	4.7671	5.6708	4.8926	3.6337	4.0774	3.9168	2.2894	2.4311	2.2998	2.4588	3.1613	1.2291

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	108.823	C1	C5	H7	110.003
C1	C5	N8	110.471	H2	C1	H3	107.734
H2	C1	H4	108.274	H2	C1	C5	110.897
H3	C1	H4	108.235	H3	C1	C5	110.614
H4	C1	C5	110.972	C5	N8	H9	117.350
C5	N8	C13	125.807	H6	C5	H7	106.876
H6	C5	N8	109.568	H7	C5	N8	111.008
N8	C13	N10	115.004	N8	C13	O14	122.414
H9	N8	C13	112.161	N10	C13	O14	122.565
H11	N10	H12	114.787	H11	N10	C13	112.457
H12	N10	C13	118.837

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

using model chemistry: PBEPBE/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
1	C	-0.305
2	H	0.099
3	H	0.101
4	H	0.105
5	C	-0.059
6	H	0.065
7	H	0.083
8	N	-0.121
9	H	0.130
10	N	-0.223
11	H	0.149
12	H	0.135
13	C	0.177
14	O	-0.335

	x	y	z	Total
	-3.153	2.606	-0.561	4.128
CHELPG
AIM
ESP

	x	y	z
x	10.906	-0.045	0.055
y	-0.045	8.806	-0.063
z	0.055	-0.063	6.230

<r²>	204.297
(<r²>)^1/2	14.293

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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