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	hartrees
Energy at 0K	-302.169414
Energy at 298.15K	-302.180165
Nuclear repulsion energy	246.526628

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3938	3584	44.23
2	A	3858	3511	37.77
3	A	3818	3475	38.97
4	A	3235	2944	40.74
5	A	3224	2934	53.90
6	A	3168	2884	29.90
7	A	3162	2878	20.07
8	A	3147	2864	49.70
9	A	1929	1756	677.05
10	A	1775	1616	172.15
11	A	1659	1510	3.72
12	A	1625	1479	4.02
13	A	1611	1466	7.38
14	A	1606	1461	21.55
15	A	1547	1408	201.68
16	A	1542	1403	119.00
17	A	1491	1357	35.60
18	A	1415	1288	3.58
19	A	1298	1181	18.24
20	A	1267	1153	2.45
21	A	1220	1110	45.01
22	A	1151	1047	13.31
23	A	1055	960	3.29
24	A	964	877	3.21
25	A	888	808	8.31
26	A	872	793	57.22
27	A	638	581	43.42
28	A	604	549	13.30
29	A	557	507	115.65
30	A	515	468	24.23
31	A	406	370	164.12
32	A	387	352	2.05
33	A	289	263	1.80
34	A	214	195	3.90
35	A	108	99	5.79
36	A	66	60	0.51

Atom	x (Å)	y (Å)	z (Å)
C1	-2.607	-0.216	-0.001
H2	-2.684	-0.987	0.758
H3	-3.416	0.486	0.153
H4	-2.738	-0.679	-0.972
C5	-1.268	0.496	0.083
H6	-1.242	1.278	-0.669
H7	-1.170	0.977	1.052
N8	-0.189	-0.441	-0.143
H9	-0.391	-1.406	-0.032
N10	1.483	1.147	0.039
H11	2.455	1.313	-0.068
H12	0.882	1.828	-0.355
C13	1.139	-0.176	-0.016
O14	1.958	-1.047	0.058

	C1	H2	H3	H4	C5	H6	H7	N8	H9	N10	H11	H12	C13	O14
C1		1.0843	1.0824	1.0834	1.5191	2.1316	2.1446	2.4327	2.5156	4.3116	5.2884	4.0600	3.7467	4.6401
H2	1.0843		1.7523	1.7580	2.1586	3.0408	2.4973	2.7086	2.4619	4.7366	5.6904	4.6781	3.9846	4.6948
H3	1.0824	1.7523		1.7559	2.1489	2.4557	2.4690	3.3707	3.5731	4.9449	5.9331	4.5319	4.6064	5.5890
H4	1.0834	1.7580	1.7559		2.1574	2.4818	3.0491	2.6906	2.6305	4.7086	5.6347	4.4467	4.0246	4.8210
C5	1.5191	2.1586	2.1489	2.1574		1.0854	1.0857	1.4475	2.0982	2.8276	3.8147	2.5675	2.5018	3.5764
H6	2.1316	3.0408	2.4557	2.4818	1.0854		1.7488	2.0834	2.8868	2.8185	3.7457	2.2169	2.8654	4.0215
H7	2.1446	2.4973	2.4690	3.0491	1.0857	1.7488		2.0977	2.7313	2.8445	3.8082	2.6295	2.7931	3.8555
N8	2.4327	2.7086	3.3707	2.6906	1.4475	2.0834	2.0977		0.9919	2.3131	3.1737	2.5185	1.3605	2.2397
H9	2.5156	2.4619	3.5731	2.6305	2.0982	2.8868	2.7313	0.9919		3.1674	3.9357	3.4907	1.9631	2.3772
N10	4.3116	4.7366	4.9449	4.7086	2.8276	2.8185	2.8445	2.3131	3.1674		0.9917	0.9900	1.3679	2.2450
H11	5.2884	5.6904	5.9331	5.6347	3.8147	3.7457	3.8082	3.1737	3.9357	0.9917		1.6796	1.9874	2.4152
H12	4.0600	4.6781	4.5319	4.4467	2.5675	2.2169	2.6295	2.5185	3.4907	0.9900	1.6796		2.0488	3.0976
C13	3.7467	3.9846	4.6064	4.0246	2.5018	2.8654	2.7931	1.3605	1.9631	1.3679	1.9874	2.0488		1.1976
O14	4.6401	4.6948	5.5890	4.8210	3.5764	4.0215	3.8555	2.2397	2.3772	2.2450	2.4152	3.0976	1.1976

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	108.716	C1	C5	H7	109.725
C1	C5	N8	110.154	H2	C1	H3	107.952
H2	C1	H4	108.388	H2	C1	C5	110.927
H3	C1	H4	108.335	H3	C1	C5	110.259
H4	C1	C5	110.882	C5	N8	H9	117.443
C5	N8	C13	125.966	H6	C5	H7	107.318
H6	C5	N8	109.854	H7	C5	N8	111.005
N8	C13	N10	115.946	N8	C13	O14	122.084
H9	N8	C13	112.186	N10	C13	O14	121.964
H11	N10	H12	115.897	H11	N10	C13	113.812
H12	N10	C13	119.807

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

using model chemistry: HF/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	CHELPG	ESP
1	C	-0.301	-0.331	-0.392
2	H	0.098	0.095	0.115
3	H	0.104	0.063	0.084
4	H	0.106	0.090	0.106
5	C	-0.050	0.531	0.467
6	H	0.073	-0.057	-0.030
7	H	0.096	-0.054	-0.032
8	N	-0.227	-0.827	-0.772
9	H	0.175	0.352	0.350
10	N	-0.326	-0.931	-0.915
11	H	0.187	0.386	0.393
12	H	0.176	0.362	0.356
13	C	0.344	1.033	0.953
14	O	-0.454	-0.710	-0.684

	x	y	z	Total
	-3.355	2.986	-0.535	4.523
CHELPG
AIM
ESP	-3.379	2.962	-0.584	4.531

	x	y	z
x	8.986	-0.163	0.061
y	-0.163	7.518	-0.035
z	0.061	-0.035	5.677

<r²>	200.214
(<r²>)^1/2	14.150

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

using model chemistry: HF/cc-pVTZ

States and conformations

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