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	hartrees
Energy at 0K	-302.174456
Energy at 298.15K	-302.185134
HF Energy	-302.174456
Nuclear repulsion energy	246.496298

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3940	3564	48.22
2	A	3859	3491	40.78
3	A	3820	3455	41.86
4	A	3235	2926	39.19
5	A	3224	2917	50.30
6	A	3168	2866	26.71
7	A	3163	2861	19.59
8	A	3147	2847	49.05
9	A	1913	1730	719.50
10	A	1775	1606	179.11
11	A	1658	1500	3.93
12	A	1624	1470	4.64
13	A	1611	1457	6.48
14	A	1605	1452	21.96
15	A	1545	1398	130.94
16	A	1541	1394	196.20
17	A	1490	1348	38.47
18	A	1416	1281	3.00
19	A	1296	1173	18.11
20	A	1267	1146	2.18
21	A	1216	1100	45.89
22	A	1150	1040	13.94
23	A	1055	954	3.55
24	A	963	871	3.35
25	A	888	803	3.98
26	A	869	786	55.18
27	A	635	574	37.94
28	A	600	542	14.45
29	A	551	499	103.78
30	A	498	451	15.38
31	A	394	356	163.63
32	A	386	349	22.02
33	A	288	260	1.59
34	A	214	194	4.25
35	A	104	94	4.97
36	A	67	60	0.73

Atom	x (Å)	y (Å)	z (Å)
C1	-2.608	-0.218	0.002
H2	-2.685	-0.971	0.778
H3	-3.417	0.488	0.139
H4	-2.738	-0.702	-0.959
C5	-1.270	0.498	0.071
H6	-1.242	1.262	-0.700
H7	-1.174	1.000	1.029
N8	-0.188	-0.442	-0.129
H9	-0.391	-1.408	-0.030
N10	1.484	1.146	0.040
H11	2.455	1.317	-0.068
H12	0.876	1.836	-0.325
C13	1.139	-0.176	-0.014
O14	1.960	-1.047	0.051

	C1	H2	H3	H4	C5	H6	H7	N8	H9	N10	H11	H12	C13	O14
C1		1.0841	1.0823	1.0833	1.5190	2.1323	2.1438	2.4334	2.5160	4.3140	5.2911	4.0573	3.7474	4.6429
H2	1.0841		1.7523	1.7582	2.1586	3.0414	2.4964	2.7085	2.4711	4.7341	5.6896	4.6663	3.9858	4.7025
H3	1.0823	1.7523		1.7554	2.1478	2.4559	2.4669	3.3705	3.5743	4.9464	5.9340	4.5234	4.6067	5.5924
H4	1.0833	1.7582	1.7554		2.1580	2.4825	3.0489	2.6941	2.6209	4.7164	5.6429	4.4615	4.0254	4.8181
C5	1.5190	2.1586	2.1478	2.1580		1.0854	1.0855	1.4475	2.1015	2.8301	3.8168	2.5596	2.5034	3.5809
H6	2.1323	3.0414	2.4559	2.4825	1.0854		1.7494	2.0835	2.8811	2.8278	3.7517	2.2264	2.8651	4.0188
H7	2.1438	2.4964	2.4669	3.0489	1.0855	1.7494		2.0959	2.7446	2.8402	3.8043	2.5947	2.7967	3.8689
N8	2.4334	2.7085	3.3705	2.6941	1.4475	2.0835	2.0959		0.9916	2.3129	3.1759	2.5220	1.3590	2.2392
H9	2.5160	2.4711	3.5743	2.6209	2.1015	2.8811	2.7446	0.9916		3.1694	3.9404	3.4948	1.9650	2.3803
N10	4.3140	4.7341	4.9464	4.7164	2.8301	2.8278	2.8402	2.3129	3.1694		0.9914	0.9897	1.3670	2.2437
H11	5.2911	5.6896	5.9340	5.6429	3.8168	3.7517	3.8043	3.1759	3.9404	0.9914		1.6823	1.9903	2.4176
H12	4.0573	4.6663	4.5234	4.4615	2.5596	2.2264	2.5947	2.5220	3.4948	0.9897	1.6823		2.0522	3.1026
C13	3.7474	3.9858	4.6067	4.0254	2.5034	2.8651	2.7967	1.3590	1.9650	1.3670	1.9903	2.0522		1.1988
O14	4.6429	4.7025	5.5924	4.8181	3.5809	4.0188	3.8689	2.2392	2.3803	2.2437	2.4176	3.1026	1.1988

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	108.775	C1	C5	H7	109.674
C1	C5	N8	110.209	H2	C1	H3	107.965
H2	C1	H4	108.424	H2	C1	C5	110.939
H3	C1	H4	108.303	H3	C1	C5	110.177
H4	C1	C5	110.935	C5	N8	H9	117.774
C5	N8	C13	126.229	H6	C5	H7	107.385
H6	C5	N8	109.868	H7	C5	N8	110.864
N8	C13	N10	116.092	N8	C13	O14	122.072
H9	N8	C13	112.491	N10	C13	O14	121.831
H11	N10	H12	116.247	H11	N10	C13	114.170
H12	N10	C13	120.261

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

using model chemistry: HF/daug-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	-1.132
2	H	0.494
3	H	0.202
4	H	0.435
5	C	-0.439
6	H	0.411
7	H	0.579
8	N	0.096
9	H	0.149
10	N	-0.632
11	H	0.019
12	H	0.564
13	C	0.546
14	O	-1.292

	x	y	z	Total
	-3.495	3.045	-0.511	4.663
CHELPG
AIM
ESP

	x	y	z
x	9.611	-0.137	0.062
y	-0.137	8.117	0.012
z	0.062	0.012	6.330

<r²>	200.550
(<r²>)^1/2	14.162

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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