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	hartrees
Energy at 0K	-298.319282
Energy at 298.15K	-298.329171
Nuclear repulsion energy	240.546530

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3740	3350	0.35
2	A	3687	3302	8.77
3	A	3540	3170	2.84
4	A	3473	3110	0.08
5	A	3464	3102	0.01
6	A	3378	3025	4.19
7	A	3296	2952	0.47
8	A	3273	2931	14.11
9	A	1912	1713	113.56
10	A	1722	1542	24.45
11	A	1645	1473	3.77
12	A	1637	1466	7.76
13	A	1610	1442	0.98
14	A	1522	1363	4.86
15	A	1495	1339	14.32
16	A	1440	1290	43.62
17	A	1370	1227	142.80
18	A	1343	1203	1.73
19	A	1244	1114	30.86
20	A	1209	1082	6.19
21	A	1159	1038	23.76
22	A	1122	1005	19.56
23	A	1007	901	5.95
24	A	922	826	1.14
25	A	851	762	13.38
26	A	723	647	104.34
27	A	624	559	147.95
28	A	605	542	68.51
29	A	495	443	15.92
30	A	473	424	29.11
31	A	383	343	38.50
32	A	377	338	4.86
33	A	261	234	5.89
34	A	192	172	4.82
35	A	123	110	0.98
36	A	56	50	2.35

Atom	x (Å)	y (Å)	z (Å)
C1	2.400	-0.278	-0.474
H2	1.991	-0.659	-1.421
H3	3.240	0.397	-0.700
H4	2.785	-1.126	0.112
C5	1.315	0.473	0.318
H6	1.760	0.906	1.239
H7	0.886	1.297	-0.289
N8	0.167	-0.400	0.657
H9	0.405	-1.418	0.724
N10	-1.278	1.243	-0.265
H11	-2.289	1.402	-0.510
H12	-1.052	1.833	0.578
C13	-1.110	-0.182	0.037
O14	-1.947	-1.077	-0.220

	C1	H2	H3	H4	C5	H6	H7	N8	H9	N10	H11	H12	C13	O14
C1		1.1003	1.1005	1.1012	1.5390	2.1785	2.1919	2.5063	2.5916	3.9854	4.9812	4.1805	3.5481	4.4275
H2	1.1003		1.7882	1.7892	2.1827	3.0956	2.5157	2.7769	2.7735	3.9545	4.8370	4.4118	3.4593	4.1381
H3	1.1005	1.7882		1.7851	2.1783	2.4913	2.5527	3.4522	3.6547	4.6166	5.6228	4.7022	4.4491	5.4136
H4	1.1012	1.7892	1.7851		2.1826	2.5401	3.1047	2.7716	2.4749	4.7188	5.7038	4.8682	4.0088	4.7448
C5	1.5390	2.1827	2.1783	2.1826		1.1113	1.1089	1.4820	2.1380	2.7669	3.8131	2.7419	2.5272	3.6517
H6	2.1785	3.0956	2.4913	2.5401	1.1113		1.8034	2.1413	2.7393	3.4073	4.4394	3.0343	3.2963	4.4507
H7	2.1919	2.5157	2.5527	3.1047	1.1089	1.8034		2.0714	2.9374	2.1651	3.1851	2.1898	2.5050	3.6968
N8	2.5063	2.7769	3.4522	2.7716	1.4820	2.1413	2.0714		1.0478	2.3741	3.2621	2.5450	1.4356	2.3867
H9	2.5916	2.7735	3.6547	2.4749	2.1380	2.7393	2.9374	1.0478		3.3005	4.0912	3.5655	2.0728	2.5581
N10	3.9854	3.9545	4.6166	4.7188	2.7669	3.4073	2.1651	2.3741	3.3005		1.0527	1.0534	1.4656	2.4142
H11	4.9812	4.8370	5.6228	5.7038	3.8131	4.4394	3.1851	3.2621	4.0912	1.0527		1.7030	2.0490	2.5185
H12	4.1805	4.4118	4.7022	4.8682	2.7419	3.0343	2.1898	2.5450	3.5655	1.0534	1.7030		2.0861	3.1466
C13	3.5481	3.4593	4.4491	4.0088	2.5272	3.2963	2.5050	1.4356	2.0728	1.4656	2.0490	2.0861		1.2527
O14	4.4275	4.1381	5.4136	4.7448	3.6517	4.4507	3.6968	2.3867	2.5581	2.4142	2.5185	3.1466	1.2527

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.518	C1	C5	H7	110.700
C1	C5	N8	112.106	H2	C1	H3	108.685
H2	C1	H4	108.724	H2	C1	C5	110.479
H3	C1	H4	108.344	H3	C1	C5	110.127
H4	C1	C5	110.425	C5	N8	H9	114.272
C5	N8	C13	120.029	H6	C5	H7	108.635
H6	C5	N8	110.512	H7	C5	N8	105.255
N8	C13	N10	109.829	N8	C13	O14	125.065
H9	N8	C13	112.223	N10	C13	O14	125.101
H11	N10	H12	107.924	H11	N10	C13	107.777
H12	N10	C13	110.756

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

using model chemistry: LSDA/STO-3G

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	-0.280
2	H	0.101
3	H	0.101
4	H	0.094
5	C	-0.105
6	H	0.094
7	H	0.118
8	N	-0.304
9	H	0.204
10	N	-0.392
11	H	0.196
12	H	0.194
13	C	0.205
14	O	-0.227

	x	y	z	Total
	1.420	1.353	0.805	2.120
CHELPG
AIM
ESP

	x	y	z
x	5.477	0.154	0.918
y	0.154	4.510	-0.025
z	0.918	-0.025	2.601

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/STO-3G

States and conformations

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