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	hartrees
Energy at 0K	-303.808307
Energy at 298.15K	-303.818741
Nuclear repulsion energy	244.540188

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3736	3542	32.76
2	A	3661	3472	30.07
3	A	3618	3431	20.70
4	A	3174	3010	20.67
5	A	3159	2996	28.43
6	A	3082	2923	18.85
7	A	3070	2912	33.09
8	A	3038	2881	42.03
9	A	1855	1759	470.30
10	A	1668	1582	163.19
11	A	1562	1482	2.55
12	A	1537	1457	4.54
13	A	1527	1448	7.86
14	A	1487	1410	53.53
15	A	1472	1396	227.73
16	A	1445	1371	23.01
17	A	1380	1309	18.94
18	A	1321	1253	3.33
19	A	1229	1165	20.76
20	A	1184	1122	1.57
21	A	1150	1091	22.68
22	A	1089	1033	14.05
23	A	1015	962	1.63
24	A	917	869	2.22
25	A	833	790	0.72
26	A	787	747	75.64
27	A	608	577	63.84
28	A	574	544	101.31
29	A	556	528	59.13
30	A	498	472	41.81
31	A	398	378	111.75
32	A	364	346	0.27
33	A	276	262	2.91
34	A	197	187	2.81
35	A	115	109	7.64
36	A	49	47	0.30

Atom	x (Å)	y (Å)	z (Å)
C1	-2.611	-0.222	0.024
H2	-2.671	-1.000	0.792
H3	-3.427	0.483	0.201
H4	-2.768	-0.689	-0.952
C5	-1.271	0.491	0.075
H6	-1.267	1.288	-0.681
H7	-1.137	0.976	1.052
N8	-0.193	-0.442	-0.193
H9	-0.395	-1.423	-0.070
N10	1.465	1.168	0.057
H11	2.456	1.332	-0.037
H12	0.884	1.835	-0.429
C13	1.144	-0.174	-0.022
O14	1.981	-1.057	0.076

	C1	H2	H3	H4	C5	H6	H7	N8	H9	N10	H11	H12	C13	O14
C1		1.0947	1.0926	1.0938	1.5194	2.1414	2.1596	2.4377	2.5230	4.3071	5.3005	4.0808	3.7561	4.6683
H2	1.0947		1.7673	1.7746	2.1674	3.0621	2.5150	2.7236	2.4700	4.7273	5.6928	4.7078	3.9870	4.7070
H3	1.0926	1.7673		1.7714	2.1601	2.4683	2.4921	3.3865	3.5922	4.9420	5.9486	4.5616	4.6237	5.6248
H4	1.0938	1.7746	1.7714		2.1653	2.4964	3.0735	2.6952	2.6362	4.7309	5.6748	4.4692	4.0536	4.8729
C5	1.5194	2.1674	2.1601	2.1653		1.0987	1.0986	1.4504	2.1103	2.8184	3.8219	2.5889	2.5068	3.6016
H6	2.1414	3.0621	2.4683	2.4964	1.0987		1.7659	2.0936	2.9127	2.8321	3.7780	2.2334	2.8957	4.0767
H7	2.1596	2.5150	2.4921	3.0735	1.0986	1.7659		2.1101	2.7508	2.7930	3.7716	2.6491	2.7717	3.8486
N8	2.4377	2.7236	3.3865	2.6952	1.4504	2.0936	2.1101		1.0091	2.3251	3.1922	2.5299	1.3747	2.2758
H9	2.5230	2.4700	3.5922	2.6362	2.1103	2.9127	2.7508	1.0091		3.1923	3.9646	3.5182	1.9823	2.4085
N10	4.3071	4.7273	4.9420	4.7309	2.8184	2.8321	2.7930	2.3251	3.1923		1.0085	1.0088	1.3828	2.2842
H11	5.3005	5.6928	5.9486	5.6748	3.8219	3.7780	3.7716	3.1922	3.9646	1.0085		1.6961	1.9976	2.4381
H12	4.0808	4.7078	4.5616	4.4692	2.5889	2.2334	2.6491	2.5299	3.5182	1.0088	1.6961		2.0665	3.1336
C13	3.7561	3.9870	4.6237	4.0536	2.5068	2.8957	2.7717	1.3747	1.9823	1.3828	1.9976	2.0665		1.2201
O14	4.6683	4.7070	5.6248	4.8729	3.6016	4.0767	3.8486	2.2758	2.4085	2.2842	2.4381	3.1336	1.2201

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	108.691	C1	C5	H7	110.122
C1	C5	N8	110.319	H2	C1	H3	107.796
H2	C1	H4	108.358	H2	C1	C5	110.976
H3	C1	H4	108.225	H3	C1	C5	110.514
H4	C1	C5	110.862	C5	N8	H9	117.055
C5	N8	C13	125.057	H6	C5	H7	106.966
H6	C5	N8	109.662	H7	C5	N8	110.995
N8	C13	N10	114.954	N8	C13	O14	122.463
H9	N8	C13	111.606	N10	C13	O14	122.572
H11	N10	H12	114.439	H11	N10	C13	112.356
H12	N10	C13	118.718

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

using model chemistry: mPW1PW91/6-31G*

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	-0.553
2	H	0.184
3	H	0.188
4	H	0.191
5	C	-0.164
6	H	0.166
7	H	0.187
8	N	-0.643
9	H	0.357
10	N	-0.804
11	H	0.362
12	H	0.346
13	C	0.722
14	O	-0.539

	x	y	z	Total
	-3.065	2.614	-0.658	4.081
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>	201.313
(<r²>)^1/2	14.188

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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