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	hartrees
Energy at 0K	-57.500479
Energy at 298.15K	-57.510781
Nuclear repulsion energy	134.745299

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3745	3650	23.64
2	A	3613	3521	19.30
3	A	3590	3498	22.85
4	A	3093	3014	42.99
5	A	3083	3005	53.59
6	A	2996	2919	28.59
7	A	2992	2916	47.18
8	A	2956	2880	59.75
9	A	1681	1638	375.66
10	A	1631	1589	269.28
11	A	1552	1513	6.93
12	A	1525	1486	15.05
13	A	1518	1479	9.44
14	A	1461	1424	51.67
15	A	1439	1402	7.64
16	A	1423	1386	314.33
17	A	1371	1336	25.25
18	A	1303	1269	0.02
19	A	1194	1163	16.22
20	A	1177	1147	1.68
21	A	1105	1077	17.61
22	A	1056	1029	15.35
23	A	985	960	0.48
24	A	887	864	2.56
25	A	837	816	0.83
26	A	733	714	66.81
27	A	551	537	7.60
28	A	545	531	166.30
29	A	521	508	17.18
30	A	479	467	0.03
31	A	377	368	228.49
32	A	354	345	0.04
33	A	260	254	0.00
34	A	193	188	6.35
35	A	100	98	1.11
36	A	60	59	1.35

Atom	x (Å)	y (Å)	z (Å)
C1	2.641	-0.215	0.000
H2	2.749	-0.847	-0.891
H3	3.460	0.515	0.000
H4	2.749	-0.847	0.891
C5	1.277	0.509	0.000
H6	1.207	1.156	0.890
H7	1.208	1.157	-0.889
N8	0.175	-0.475	-0.000
H9	0.395	-1.463	-0.000
N10	-1.548	1.152	-0.000
H11	-2.537	1.353	0.000
H12	-0.886	1.913	0.000
C13	-1.190	-0.197	-0.000
O14	-2.065	-1.119	0.000

	C1	H2	H3	H4	C5	H6	H7	N8	H9	N10	H11	H12	C13	O14
C1		1.0979	1.0965	1.0979	1.5450	2.1746	2.1745	2.4806	2.5701	4.4071	5.4106	4.1197	3.8318	4.7921
H2	1.0979		1.7759	1.7820	2.1911	3.0923	2.5282	2.7496	2.5915	4.8225	5.7946	4.6504	4.0909	4.9031
H3	1.0965	1.7759		1.7760	2.1837	2.5057	2.5056	3.4314	3.6480	5.0488	6.0554	4.5659	4.7045	5.7611
H4	1.0979	1.7820	1.7760		2.1911	2.5282	3.0923	2.7497	2.5913	4.8226	5.7945	4.6505	4.0908	4.9027
C5	1.5450	2.1911	2.1837	2.1911		1.1027	1.1027	1.4772	2.1602	2.8971	3.9058	2.5785	2.5656	3.7164
H6	2.1746	3.0923	2.5057	2.5282	1.1027		1.7792	2.1262	2.8836	2.8958	3.8535	2.3974	2.8933	4.0833
H7	2.1745	2.5282	2.5056	3.0923	1.1027	1.7792		2.1262	2.8838	2.8959	3.8538	2.3973	2.8936	4.0838
N8	2.4806	2.7496	3.4314	2.7497	1.4772	2.1262	2.1262		1.0126	2.3695	3.2702	2.6126	1.3929	2.3298
H9	2.5701	2.5915	3.6480	2.5913	2.1602	2.8836	2.8838	1.0126		3.2581	4.0656	3.6109	2.0291	2.4835
N10	4.4071	4.8225	5.0488	4.8226	2.8971	2.8958	2.8959	2.3695	3.2581		1.0089	1.0084	1.3952	2.3286
H11	5.4106	5.7946	6.0554	5.7945	3.9058	3.8535	3.8538	3.2702	4.0656	1.0089		1.7426	2.0532	2.5168
H12	4.1197	4.6504	4.5659	4.6505	2.5785	2.3974	2.3973	2.6126	3.6109	1.0084	1.7426		2.1310	3.2523
C13	3.8318	4.0909	4.7045	4.0908	2.5656	2.8933	2.8936	1.3929	2.0291	1.3952	2.0532	2.1310		1.2707
O14	4.7921	4.9031	5.7611	4.9027	3.7164	4.0833	4.0838	2.3298	2.4835	2.3286	2.5168	3.2523	1.2707

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.298	C1	C5	H7	109.296
C1	C5	N8	110.312	H2	C1	H3	108.058
H2	C1	H4	108.503	H2	C1	C5	110.875
H3	C1	H4	108.060	H3	C1	C5	110.367
H4	C1	C5	110.876	C5	N8	H9	119.185
C5	N8	C13	126.717	H6	C5	H7	107.570
H6	C5	N8	110.157	H7	C5	N8	110.156
N8	C13	N10	116.396	N8	C13	O14	121.948
H9	N8	C13	114.097	N10	C13	O14	121.656
H11	N10	H12	119.507	H11	N10	C13	116.389
H12	N10	C13	124.104

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

using model chemistry: B3LYP/CEP-121G

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	-0.537
2	H	0.165
3	H	0.161
4	H	0.165
5	C	-0.178
6	H	0.151
7	H	0.151
8	N	-0.265
9	H	0.326
10	N	-0.518
11	H	0.330
12	H	0.314
13	C	-0.033
14	O	-0.233

	x	y	z	Total
	3.886	3.472	0.001	5.211
CHELPG
AIM
ESP

	x	y	z
x	9.677	0.348	0.000
y	0.348	8.142	-0.002
z	0.000	-0.002	5.572

<r²>	170.813
(<r²>)^1/2	13.070

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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