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	hartrees
Energy at 0K	-303.863872
Energy at 298.15K	-303.874174
Nuclear repulsion energy	244.453635

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3742	3586	40.40
2	A	3665	3513	35.33
3	A	3614	3463	21.52
4	A	3158	3027	20.43
5	A	3143	3012	26.36
6	A	3062	2934	19.31
7	A	3058	2930	25.41
8	A	3022	2896	43.77
9	A	1793	1718	572.08
10	A	1621	1553	193.46
11	A	1515	1452	2.72
12	A	1486	1424	4.89
13	A	1473	1411	18.40
14	A	1467	1406	159.76
15	A	1449	1389	93.46
16	A	1402	1344	15.66
17	A	1349	1293	14.08
18	A	1296	1242	2.00
19	A	1214	1163	17.91
20	A	1162	1113	0.80
21	A	1128	1081	17.00
22	A	1077	1032	15.01
23	A	1010	968	2.40
24	A	905	867	2.68
25	A	820	786	0.82
26	A	774	742	31.98
27	A	587	562	41.05
28	A	554	531	13.23
29	A	519	497	93.15
30	A	458	439	15.31
31	A	364	349	52.11
32	A	357	342	98.96
33	A	266	254	2.41
34	A	195	187	3.99
35	A	100	96	5.07
36	A	50	48	0.82

Atom	x (Å)	y (Å)	z (Å)
C1	-2.614	-0.224	0.012
H2	-2.690	-0.967	0.816
H3	-3.433	0.493	0.138
H4	-2.753	-0.736	-0.949
C5	-1.275	0.491	0.058
H6	-1.249	1.250	-0.741
H7	-1.166	1.022	1.017
N8	-0.192	-0.453	-0.130
H9	-0.392	-1.437	-0.035
N10	1.464	1.169	0.053
H11	2.448	1.350	-0.072
H12	0.840	1.852	-0.348
C13	1.144	-0.173	-0.015
O14	1.995	-1.050	0.049

	C1	H2	H3	H4	C5	H6	H7	N8	H9	N10	H11	H12	C13	O14
C1		1.0979	1.0957	1.0973	1.5179	2.1445	2.1578	2.4369	2.5313	4.3091	5.3011	4.0453	3.7583	4.6819
H2	1.0979		1.7727	1.7810	2.1684	3.0682	2.5133	2.7206	2.4948	4.7329	5.7057	4.6648	4.0030	4.7477
H3	1.0957	1.7727		1.7760	2.1589	2.4721	2.4875	3.3869	3.6052	4.9439	5.9461	4.5097	4.6275	5.6431
H4	1.0973	1.7810	1.7760		2.1683	2.4997	3.0773	2.7036	2.6264	4.7343	5.6716	4.4683	4.0467	4.8614
C5	1.5179	2.1684	2.1589	2.1683		1.1020	1.1015	1.4494	2.1223	2.8220	3.8230	2.5477	2.5098	3.6148
H6	2.1445	3.0682	2.4721	2.4997	1.1020		1.7740	2.0959	2.9074	2.8284	3.7584	2.2096	2.8775	4.0546
H7	2.1578	2.5133	2.4875	3.0773	1.1015	1.7740		2.1072	2.7837	2.8053	3.7886	2.5643	2.7979	3.9011
N8	2.4369	2.7206	3.3869	2.7036	1.4494	2.0959	2.1072		1.0085	2.3250	3.1972	2.5346	1.3699	2.2734
H9	2.5313	2.4948	3.6052	2.6264	2.1223	2.9074	2.7837	1.0085		3.2005	3.9795	3.5259	1.9901	2.4197
N10	4.3091	4.7329	4.9439	4.7343	2.8220	2.8284	2.8053	2.3250	3.2005		1.0079	1.0082	1.3804	2.2813
H11	5.3011	5.7057	5.9461	5.6716	3.8230	3.7584	3.7886	3.1972	3.9795	1.0079		1.7063	2.0053	2.4459
H12	4.0453	4.6648	4.5097	4.4683	2.5477	2.2096	2.5643	2.5346	3.5259	1.0082	1.7063		2.0737	3.1482
C13	3.7583	4.0030	4.6275	4.0467	2.5098	2.8775	2.7979	1.3699	1.9901	1.3804	2.0053	2.0737		1.2238
O14	4.6819	4.7477	5.6431	4.8614	3.6148	4.0546	3.9011	2.2734	2.4197	2.2813	2.4459	3.1482	1.2238

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	108.841	C1	C5	H7	109.915
C1	C5	N8	110.403	H2	C1	H3	107.825
H2	C1	H4	108.449	H2	C1	C5	110.963
H3	C1	H4	108.164	H3	C1	C5	110.338
H4	C1	C5	110.993	C5	N8	H9	118.307
C5	N8	C13	125.779	H6	C5	H7	107.236
H6	C5	N8	109.716	H7	C5	N8	110.658
N8	C13	N10	115.420	N8	C13	O14	122.352
H9	N8	C13	112.710	N10	C13	O14	122.213
H11	N10	H12	115.638	H11	N10	C13	113.283
H12	N10	C13	119.684

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

using model chemistry: mPW1PW91/aug-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	0.223
2	H	-0.108
3	H	-0.125
4	H	-0.082
5	C	1.194
6	H	-0.365
7	H	-0.339
8	N	-0.233
9	H	-0.123
10	N	-0.053
11	H	-0.042
12	H	-0.008
13	C	0.658
14	O	-0.596

	x	y	z	Total
	-3.481	2.834	-0.556	4.524
CHELPG
AIM
ESP

	x	y	z
x	10.971	-0.121	0.086
y	-0.121	9.092	0.019
z	0.086	0.019	6.810

<r²>	202.472
(<r²>)^1/2	14.229

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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