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	hartrees
Energy at 0K	-303.537561
Energy at 298.15K	-303.547907
Nuclear repulsion energy	242.296218

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3572	3551	23.23
2	A	3500	3479	18.16
3	A	3448	3428	6.48
4	A	3072	3054	17.30
5	A	3054	3036	24.60
6	A	2974	2957	20.45
7	A	2946	2929	37.69
8	A	2915	2898	45.46
9	A	1764	1753	383.90
10	A	1546	1537	143.39
11	A	1451	1443	1.47
12	A	1428	1420	2.88
13	A	1416	1408	8.07
14	A	1396	1388	164.68
15	A	1392	1384	62.04
16	A	1349	1341	13.65
17	A	1298	1291	21.90
18	A	1245	1238	7.58
19	A	1164	1158	17.89
20	A	1111	1105	1.56
21	A	1095	1088	23.20
22	A	1040	1034	18.33
23	A	970	965	1.38
24	A	875	870	1.64
25	A	794	789	1.66
26	A	747	743	46.33
27	A	598	595	41.17
28	A	570	567	112.83
29	A	533	530	33.41
30	A	486	483	48.89
31	A	391	389	65.73
32	A	350	348	0.26
33	A	274	272	2.49
34	A	190	189	1.89
35	A	119	118	7.22
36	A	66	66	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	-2.633	-0.212	-0.017
H2	-2.728	-1.065	0.687
H3	-3.456	0.496	0.203
H4	-2.770	-0.599	-1.047
C5	-1.277	0.471	0.134
H6	-1.235	1.341	-0.562
H7	-1.166	0.887	1.164
N8	-0.197	-0.456	-0.191
H9	-0.382	-1.445	0.001
N10	1.463	1.190	0.045
H11	2.462	1.350	-0.107
H12	0.868	1.832	-0.485
C13	1.156	-0.173	-0.026
O14	2.009	-1.056	0.077

	C1	H2	H3	H4	C5	H6	H7	N8	H9	N10	H11	H12	C13	O14
C1		1.1102	1.1074	1.1088	1.5257	2.1593	2.1796	2.4541	2.5665	4.3293	5.3293	4.0804	3.7886	4.7185
H2	1.1102		1.7891	1.7956	2.1847	3.0950	2.5451	2.7470	2.4734	4.8021	5.7790	4.7641	4.0480	4.7756
H3	1.1074	1.7891		1.7971	2.1803	2.4966	2.5138	3.4178	3.6409	4.9702	5.9871	4.5775	4.6654	5.6820
H4	1.1088	1.7956	1.7971		2.1835	2.5210	3.1088	2.7154	2.7416	4.7233	5.6617	4.4110	4.0786	4.9302
C5	1.5257	2.1847	2.1803	2.1835		1.1143	1.1161	1.4601	2.1190	2.8338	3.8480	2.6142	2.5214	3.6237
H6	2.1593	3.0950	2.4966	2.5210	1.1143		1.7853	2.1083	2.9673	2.7692	3.7243	2.1603	2.8797	4.0833
H7	2.1796	2.5451	2.5138	3.1088	1.1161	1.7853		2.1395	2.7210	2.8732	3.8716	2.7837	2.8157	3.8777
N8	2.4541	2.7470	3.4178	2.7154	1.4601	2.1083	2.1395		1.0237	2.3497	3.2157	2.5412	1.3920	2.3014
H9	2.5665	2.4734	3.6409	2.7416	2.1190	2.9673	2.7210	1.0237		3.2167	3.9890	3.5407	1.9958	2.4231
N10	4.3293	4.8021	4.9702	4.7233	2.8338	2.7692	2.8732	2.3497	3.2167		1.0228	1.0240	1.3985	2.3116
H11	5.3293	5.7790	5.9871	5.6617	3.8480	3.7243	3.8716	3.2157	3.9890	1.0228		1.7077	2.0081	2.4560
H12	4.0804	4.7641	4.5775	4.4110	2.6142	2.1603	2.7837	2.5412	3.5407	1.0240	1.7077		2.0769	3.1560
C13	3.7886	4.0480	4.6654	4.0786	2.5214	2.8797	2.8157	1.3920	1.9958	1.3985	2.0081	2.0769		1.2323
O14	4.7185	4.7756	5.6820	4.9302	3.6237	4.0833	3.8777	2.3014	2.4231	2.3116	2.4560	3.1560	1.2323

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	108.757	C1	C5	H7	110.229
C1	C5	N8	110.542	H2	C1	H3	107.565
H2	C1	H4	108.031	H2	C1	C5	110.972
H3	C1	H4	108.370	H3	C1	C5	110.803
H4	C1	C5	110.972	C5	N8	H9	116.001
C5	N8	C13	124.255	H6	C5	H7	106.345
H6	C5	N8	109.229	H7	C5	N8	111.608
N8	C13	N10	114.714	N8	C13	O14	122.433
H9	N8	C13	110.493	N10	C13	O14	122.837
H11	N10	H12	113.094	H11	N10	C13	111.112
H12	N10	C13	117.203

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

using model chemistry: PBEPBE/cc-pVDZ

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	-0.081
2	H	0.044
3	H	0.042
4	H	0.047
5	C	0.004
6	H	0.033
7	H	0.037
8	N	-0.153
9	H	0.095
10	N	-0.114
11	H	0.100
12	H	0.089
13	C	0.125
14	O	-0.268

	x	y	z	Total
	-2.776	2.400	-0.593	3.717
CHELPG
AIM
ESP

	x	y	z
x	9.981	-0.008	0.078
y	-0.008	8.033	-0.144
z	0.078	-0.144	5.361

<r²>	204.442
(<r²>)^1/2	14.298

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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