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	hartrees
Energy at 0K	-303.898999
Energy at 298.15K	-303.909240
Nuclear repulsion energy	241.905299

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3573	3563	24.21
2	A	3506	3496	19.49
3	A	3460	3450	8.43
4	A	3032	3023	25.67
5	A	3018	3009	33.36
6	A	2963	2954	22.29
7	A	2930	2921	32.82
8	A	2913	2905	44.92
9	A	1701	1696	419.31
10	A	1578	1574	115.37
11	A	1492	1488	2.56
12	A	1470	1466	5.88
13	A	1462	1458	5.99
14	A	1415	1410	3.00
15	A	1383	1379	0.80
16	A	1360	1356	235.52
17	A	1330	1326	59.69
18	A	1267	1264	7.65
19	A	1150	1146	10.25
20	A	1130	1127	1.75
21	A	1082	1079	52.68
22	A	1021	1018	14.52
23	A	948	946	1.63
24	A	862	860	2.03
25	A	806	803	1.17
26	A	735	733	33.87
27	A	577	575	58.98
28	A	540	538	19.60
29	A	518	517	105.01
30	A	479	478	31.76
31	A	380	379	90.50
32	A	348	347	0.70
33	A	262	261	2.01
34	A	190	189	3.01
35	A	106	106	5.71
36	A	59	58	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	-2.649	-0.218	-0.023
H2	-2.743	-1.034	0.705
H3	-3.468	0.487	0.158
H4	-2.771	-0.638	-1.029
C5	-1.295	0.488	0.116
H6	-1.248	1.314	-0.610
H7	-1.206	0.936	1.119
N8	-0.195	-0.451	-0.143
H9	-0.391	-1.437	0.002
N10	1.493	1.182	0.038
H11	2.482	1.347	-0.113
H12	0.881	1.857	-0.408
C13	1.161	-0.175	-0.020
O14	2.009	-1.065	0.058

	C1	H2	H3	H4	C5	H6	H7	N8	H9	N10	H11	H12	C13	O14
C1		1.0979	1.0958	1.0967	1.5329	2.1575	2.1725	2.4679	2.5655	4.3727	5.3653	4.1122	3.8103	4.7350
H2	1.0979		1.7717	1.7788	2.1815	3.0788	2.5329	2.7476	2.4869	4.8270	5.8000	4.7672	4.0624	4.7957
H3	1.0958	1.7717		1.7773	2.1733	2.4911	2.4992	3.4184	3.6319	5.0113	6.0185	4.5947	4.6799	5.6938
H4	1.0967	1.7788	1.7773		2.1811	2.5112	3.0891	2.7309	2.7136	4.7577	5.6902	4.4660	4.0861	4.9210
C5	1.5329	2.1815	2.1733	2.1811		1.1010	1.1021	1.4700	2.1295	2.8746	3.8808	2.6237	2.5482	3.6517
H6	2.1575	3.0788	2.4911	2.5112	1.1010		1.7709	2.1080	2.9451	2.8194	3.7630	2.2057	2.8930	4.0881
H7	2.1725	2.5329	2.4992	3.0891	1.1021	1.7709		2.1305	2.7461	2.9176	3.9100	2.7449	2.8520	3.9324
N8	2.4679	2.7476	3.4184	2.7309	1.4700	2.1080	2.1305		1.0150	2.3561	3.2254	2.5605	1.3894	2.2966
H9	2.5655	2.4869	3.6319	2.7136	2.1295	2.9451	2.7461	1.0150		3.2268	4.0028	3.5545	2.0005	2.4299
N10	4.3727	4.8270	5.0113	4.7577	2.8746	2.8194	2.9176	2.3561	3.2268		1.0141	1.0146	1.3990	2.3059
H11	5.3653	5.8000	6.0185	5.6902	3.8808	3.7630	3.9100	3.2254	4.0028	1.0141		1.7065	2.0181	2.4642
H12	4.1122	4.7672	4.5947	4.4660	2.6237	2.2057	2.7449	2.5605	3.5545	1.0146	1.7065		2.0881	3.1668
C13	3.8103	4.0624	4.6799	4.0861	2.5482	2.8930	2.8520	1.3894	2.0005	1.3990	2.0181	2.0881		1.2314
O14	4.7350	4.7957	5.6938	4.9210	3.6517	4.0881	3.9324	2.2966	2.4299	2.3059	2.4642	3.1668	1.2314

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	108.885	C1	C5	H7	109.991
C1	C5	N8	110.522	H2	C1	H3	107.733
H2	C1	H4	108.304	H2	C1	C5	110.950
H3	C1	H4	108.316	H3	C1	C5	110.429
H4	C1	C5	110.998	C5	N8	H9	116.767
C5	N8	C13	126.021	H6	C5	H7	106.992
H6	C5	N8	109.315	H7	C5	N8	111.045
N8	C13	N10	115.344	N8	C13	O14	122.288
H9	N8	C13	111.672	N10	C13	O14	122.354
H11	N10	H12	114.528	H11	N10	C13	112.526
H12	N10	C13	118.942

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

using model chemistry: BLYP/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	-0.287
2	H	0.092
3	H	0.094
4	H	0.098
5	C	-0.037
6	H	0.063
7	H	0.079
8	N	-0.140
9	H	0.127
10	N	-0.234
11	H	0.148
12	H	0.133
13	C	0.209
14	O	-0.344

	x	y	z	Total
	-3.129	2.628	-0.543	4.122
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	206.872
(<r²>)^1/2	14.383

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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