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	hartrees
Energy at 0K	-302.427315
Energy at 298.15K	-302.437349
Nuclear repulsion energy	246.198163

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3626	3586	55.97
2	A	3551	3512	42.23
3	A	3497	3458	19.10
4	A	3069	3036	8.65
5	A	3046	3013	13.10
6	A	2972	2940	13.86
7	A	2929	2897	20.14
8	A	2885	2854	45.22
9	A	1782	1763	488.83
10	A	1542	1526	266.58
11	A	1457	1442	3.70
12	A	1436	1421	154.01
13	A	1429	1414	17.63
14	A	1415	1399	10.88
15	A	1389	1374	13.76
16	A	1344	1329	17.20
17	A	1294	1280	3.32
18	A	1241	1228	0.33
19	A	1198	1185	13.70
20	A	1125	1113	1.23
21	A	1095	1083	3.35
22	A	1041	1030	14.52
23	A	998	987	1.24
24	A	886	877	3.76
25	A	796	788	2.00
26	A	755	746	24.58
27	A	560	554	16.13
28	A	537	531	18.36
29	A	506	501	60.46
30	A	397	392	24.75
31	A	358	355	2.32
32	A	334	330	154.60
33	A	261	258	2.94
34	A	194	192	5.62
35	A	76	75	1.81
36	A	34	34	2.35

Atom	x (Å)	y (Å)	z (Å)
C1	-2.579	-0.229	0.059
H2	-2.623	-0.852	0.964
H3	-3.412	0.484	0.096
H4	-2.732	-0.881	-0.814
C5	-1.259	0.481	-0.032
H6	-1.258	1.134	-0.929
H7	-1.127	1.144	0.844
N8	-0.189	-0.464	-0.092
H9	-0.396	-1.458	-0.109
N10	1.415	1.168	0.076
H11	2.399	1.390	-0.030
H12	0.747	1.854	-0.262
C13	1.137	-0.171	-0.006
O14	2.003	-1.029	0.029

	C1	H2	H3	H4	C5	H6	H7	N8	H9	N10	H11	H12	C13	O14
C1		1.0998	1.0972	1.1001	1.5010	2.1395	2.1465	2.4063	2.5103	4.2309	5.2351	3.9364	3.7165	4.6507
H2	1.0998		1.7777	1.7814	2.1514	3.0644	2.4970	2.6816	2.5446	4.6013	5.5887	4.4916	3.9420	4.7222
H3	1.0972	1.7777		1.7758	2.1565	2.4724	2.4928	3.3650	3.5927	4.8750	5.8824	4.3925	4.5967	5.6223
H4	1.1001	1.7814	1.7758		2.1530	2.4994	3.0699	2.6768	2.5075	4.7107	5.6661	4.4592	4.0161	4.8117
C5	1.5010	2.1514	2.1565	2.1530		1.1095	1.1066	1.4290	2.1237	2.7631	3.7695	2.4412	2.4831	3.5948
H6	2.1395	3.0644	2.4724	2.4994	1.1095		1.7778	2.0971	2.8524	2.8560	3.7748	2.2318	2.8795	4.0287
H7	2.1465	2.4970	2.4928	3.0699	1.1066	1.7778		2.0836	2.8655	2.6554	3.6409	2.2881	2.7521	3.8961
N8	2.4063	2.6816	3.3650	2.6768	1.4290	2.0971	2.0836		1.0159	2.2943	3.1841	2.5050	1.3604	2.2662
H9	2.5103	2.5446	3.5927	2.5075	2.1237	2.8524	2.8655	1.0159		3.1958	3.9920	3.5070	2.0049	2.4410
N10	4.2309	4.6013	4.8750	4.7107	2.7631	2.8560	2.6554	2.2943	3.1958		1.0144	1.0155	1.3698	2.2751
H11	5.2351	5.5887	5.8824	5.6661	3.7695	3.7748	3.6409	3.1841	3.9920	1.0144		1.7321	2.0076	2.4526
H12	3.9364	4.4916	4.3925	4.4592	2.4412	2.2318	2.2881	2.5050	3.5070	1.0155	1.7321		2.0777	3.1583
C13	3.7165	3.9420	4.5967	4.0161	2.4831	2.8795	2.7521	1.3604	2.0049	1.3698	2.0076	2.0777		1.2197
O14	4.6507	4.7222	5.6223	4.8117	3.5948	4.0287	3.8961	2.2662	2.4410	2.2751	2.4526	3.1583	1.2197

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.164	C1	C5	H7	109.884
C1	C5	N8	110.395	H2	C1	H3	108.024
H2	C1	H4	108.147	H2	C1	C5	110.681
H3	C1	H4	107.831	H3	C1	C5	111.246
H4	C1	C5	110.787	C5	N8	H9	119.640
C5	N8	C13	125.783	H6	C5	H7	106.683
H6	C5	N8	110.776	H7	C5	N8	109.867
N8	C13	N10	114.348	N8	C13	O14	122.795
H9	N8	C13	114.288	N10	C13	O14	122.834
H11	N10	H12	117.135	H11	N10	C13	113.881
H12	N10	C13	120.425

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

using model chemistry: LSDA/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	-0.378
2	H	0.128
3	H	0.122
4	H	0.124
5	C	-0.126
6	H	0.092
7	H	0.108
8	N	-0.127
9	H	0.151
10	N	-0.248
11	H	0.166
12	H	0.156
13	C	0.158
14	O	-0.326

	x	y	z	Total
	-3.382	2.710	-0.613	4.377
CHELPG
AIM
ESP

	x	y	z
x	10.721	-0.078	0.094
y	-0.078	8.755	-0.050
z	0.094	-0.050	6.219

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/cc-pVTZ

States and conformations

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