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	hartrees
Energy at 0K	-303.685308
Energy at 298.15K	-303.695761
Nuclear repulsion energy	242.721631

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3799	3638	38.56
2	A	3681	3525	31.34
3	A	3659	3504	33.17
4	A	3158	3024	23.88
5	A	3147	3014	31.74
6	A	3061	2932	20.03
7	A	3037	2909	44.11
8	A	3005	2878	43.03
9	A	1755	1680	431.46
10	A	1672	1601	187.21
11	A	1575	1509	4.59
12	A	1548	1483	12.29
13	A	1539	1474	9.78
14	A	1499	1435	149.84
15	A	1478	1415	146.72
16	A	1456	1395	56.37
17	A	1396	1336	17.33
18	A	1324	1268	0.28
19	A	1227	1175	18.30
20	A	1200	1149	2.85
21	A	1132	1084	8.95
22	A	1083	1037	11.43
23	A	1020	977	0.30
24	A	918	880	3.39
25	A	861	824	0.67
26	A	779	746	135.25
27	A	574	549	7.32
28	A	571	547	206.68
29	A	545	522	16.16
30	A	518	496	0.00
31	A	402	385	201.45
32	A	367	352	0.01
33	A	266	254	0.06
34	A	198	190	6.02
35	A	112	107	1.99
36	A	56	54	1.55

Atom	x (Å)	y (Å)	z (Å)
C1	2.633	-0.234	0.001
H2	2.731	-0.867	-0.889
H3	3.462	0.480	0.001
H4	2.730	-0.867	0.890
C5	1.294	0.498	-0.000
H6	1.235	1.148	0.887
H7	1.236	1.148	-0.887
N8	0.194	-0.456	-0.001
H9	0.402	-1.442	-0.001
N10	-1.478	1.171	0.000
H11	-2.458	1.396	0.001
H12	-0.807	1.918	-0.000
C13	-1.151	-0.165	-0.000
O14	-2.024	-1.064	0.000

	C1	H2	H3	H4	C5	H6	H7	N8	H9	N10	H11	H12	C13	O14
C1		1.0957	1.0941	1.0957	1.5267	2.1568	2.1569	2.4492	2.5368	4.3449	5.3453	4.0576	3.7849	4.7299
H2	1.0957		1.7715	1.7785	2.1727	3.0747	2.5096	2.7197	2.5581	4.7608	5.7305	4.5896	4.0445	4.8415
H3	1.0941	1.7715		1.7716	2.1686	2.4886	2.4885	3.3995	3.6133	4.9886	5.9903	4.5048	4.6582	5.6987
H4	1.0957	1.7785	1.7716		2.1727	2.5094	3.0747	2.7198	2.5585	4.7601	5.7295	4.5891	4.0439	4.8406
C5	1.5267	2.1727	2.1686	2.1727		1.1013	1.1013	1.4560	2.1353	2.8524	3.8572	2.5352	2.5333	3.6666
H6	2.1568	3.0747	2.4886	2.5094	1.1013		1.7746	2.1082	2.8619	2.8545	3.8054	2.3555	2.8643	4.0367
H7	2.1569	2.5096	2.4885	3.0747	1.1013	1.7746		2.1083	2.8619	2.8557	3.8070	2.3563	2.8654	4.0381
N8	2.4492	2.7197	3.3995	2.7198	1.4560	2.1082	2.1083		1.0080	2.3329	3.2340	2.5760	1.3762	2.2993
H9	2.5368	2.5581	3.6133	2.5585	2.1353	2.8619	2.8619	1.0080		3.2193	4.0289	3.5708	2.0110	2.4551
N10	4.3449	4.7608	4.9886	4.7601	2.8524	2.8545	2.8557	2.3329	3.2193		1.0049	1.0043	1.3754	2.3004
H11	5.3453	5.7305	5.9903	5.7295	3.8572	3.8054	3.8070	3.2340	4.0289	1.0049		1.7315	2.0354	2.4976
H12	4.0576	4.5896	4.5048	4.5891	2.5352	2.3555	2.3563	2.5760	3.5708	1.0043	1.7315		2.1111	3.2204
C13	3.7849	4.0445	4.6582	4.0439	2.5333	2.8643	2.8654	1.3762	2.0110	1.3754	2.0354	2.1111		1.2525
O14	4.7299	4.8415	5.6987	4.8406	3.6666	4.0367	4.0381	2.2993	2.4551	2.3004	2.4976	3.2204	1.2525

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.243	C1	C5	H7	109.245
C1	C5	N8	110.378	H2	C1	H3	107.992
H2	C1	H4	108.504	H2	C1	C5	110.825
H3	C1	H4	107.996	H3	C1	C5	110.593
H4	C1	C5	110.826	C5	N8	H9	119.014
C5	N8	C13	126.857	H6	C5	H7	107.345
H6	C5	N8	110.280	H7	C5	N8	110.287
N8	C13	N10	115.957	N8	C13	O14	121.942
H9	N8	C13	114.129	N10	C13	O14	122.101
H11	N10	H12	119.031	H11	N10	C13	116.684
H12	N10	C13	124.286

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

using model chemistry: B3PW91/6-31G

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	-0.512
2	H	0.179
3	H	0.176
4	H	0.179
5	C	-0.123
6	H	0.171
7	H	0.171
8	N	-0.684
9	H	0.352
10	N	-0.796
11	H	0.357
12	H	0.340
13	C	0.693
14	O	-0.502

	x	y	z	Total
	3.708	3.236	0.001	4.921
CHELPG
AIM
ESP

<r²>	205.122
(<r²>)^1/2	14.322

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

using model chemistry: B3PW91/6-31G

States and conformations

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