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	hartrees
Energy at 0K	-303.822477
Energy at 298.15K	-303.832908
HF Energy	-303.822477
Nuclear repulsion energy	244.203456

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3768	3589	46.00
2	A	3686	3511	39.80
3	A	3639	3467	28.77
4	A	3164	3014	21.94
5	A	3151	3001	28.30
6	A	3069	2924	24.59
7	A	3069	2923	22.32
8	A	3031	2888	45.29
9	A	1817	1731	634.80
10	A	1641	1563	201.03
11	A	1552	1478	5.08
12	A	1525	1453	4.80
13	A	1509	1438	9.49
14	A	1483	1413	110.76
15	A	1466	1396	190.87
16	A	1437	1369	26.90
17	A	1377	1312	15.47
18	A	1319	1256	1.70
19	A	1225	1167	20.94
20	A	1183	1127	1.48
21	A	1132	1079	16.57
22	A	1081	1030	14.57
23	A	1013	965	2.23
24	A	917	874	2.91
25	A	848	807	0.79
26	A	775	739	41.82
27	A	592	564	32.43
28	A	561	534	12.01
29	A	520	496	136.19
30	A	463	441	20.83
31	A	370	353	3.24
32	A	362	344	156.93
33	A	290	276	2.99
34	A	201	192	3.86
35	A	112	106	6.78
36	A	68	64	0.94

Atom	x (Å)	y (Å)	z (Å)
C1	-2.623	-0.212	0.005
H2	-2.698	-1.021	0.740
H3	-3.434	0.494	0.203
H4	-2.769	-0.636	-0.992
C5	-1.274	0.489	0.105
H6	-1.253	1.314	-0.618
H7	-1.145	0.926	1.104
N8	-0.197	-0.445	-0.196
H9	-0.394	-1.425	-0.050
N10	1.484	1.168	0.045
H11	2.478	1.320	-0.045
H12	0.914	1.833	-0.456
C13	1.142	-0.174	-0.020
O14	1.978	-1.060	0.078

	C1	H2	H3	H4	C5	H6	H7	N8	H9	N10	H11	H12	C13	O14
C1		1.0950	1.0927	1.0939	1.5233	2.1437	2.1652	2.4459	2.5384	4.3331	5.3268	4.1120	3.7657	4.6791
H2	1.0950		1.7669	1.7763	2.1700	3.0633	2.5170	2.7322	2.4692	4.7712	5.7350	4.7565	4.0055	4.7229
H3	1.0927	1.7669		1.7737	2.1614	2.4702	2.4974	3.3937	3.6034	4.9662	5.9745	4.5970	4.6296	5.6316
H4	1.0939	1.7763	1.7737		2.1687	2.4984	3.0778	2.7000	2.6747	4.7351	5.6797	4.4665	4.0570	4.8849
C5	1.5233	2.1700	2.1614	2.1687		1.0974	1.0982	1.4572	2.1124	2.8415	3.8466	2.6291	2.5089	3.6025
H6	2.1437	3.0633	2.4702	2.4984	1.0974		1.7681	2.0950	2.9268	2.8201	3.7751	2.2343	2.8826	4.0697
H7	2.1652	2.5170	2.4974	3.0778	1.0982	1.7681		2.1136	2.7247	2.8444	3.8213	2.7380	2.7756	3.8406
N8	2.4459	2.7322	3.3937	2.7000	1.4572	2.0950	2.1136		1.0106	2.3418	3.2081	2.5475	1.3773	2.2765
H9	2.5384	2.4692	3.6034	2.6747	2.1124	2.9268	2.7247	1.0106		3.2032	3.9731	3.5344	1.9817	2.4032
N10	4.3331	4.7712	4.9662	4.7351	2.8415	2.8201	2.8444	2.3418	3.2032		1.0098	1.0092	1.3862	2.2827
H11	5.3268	5.7350	5.9745	5.6797	3.8466	3.7751	3.8213	3.2081	3.9731	1.0098		1.6967	2.0042	2.4354
H12	4.1120	4.7565	4.5970	4.4665	2.6291	2.2343	2.7380	2.5475	3.5344	1.0092	1.6967		2.0662	3.1286
C13	3.7657	4.0055	4.6296	4.0570	2.5089	2.8826	2.7756	1.3773	1.9817	1.3862	2.0042	2.0662		1.2223
O14	4.6791	4.7229	5.6316	4.8849	3.6025	4.0697	3.8406	2.2765	2.4032	2.2827	2.4354	3.1286	1.2223

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	108.686	C1	C5	H7	110.313
C1	C5	N8	110.279	H2	C1	H3	107.740
H2	C1	H4	108.488	H2	C1	C5	110.894
H3	C1	H4	108.417	H3	C1	C5	110.345
H4	C1	C5	110.857	C5	N8	H9	116.572
C5	N8	C13	124.516	H6	C5	H7	107.277
H6	C5	N8	109.384	H7	C5	N8	110.825
N8	C13	N10	115.861	N8	C13	O14	122.146
H9	N8	C13	111.244	N10	C13	O14	121.993
H11	N10	H12	114.356	H11	N10	C13	112.590
H12	N10	C13	118.368

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

using model chemistry: wB97X-D/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	-0.634
2	H	0.172
3	H	0.170
4	H	0.176
5	C	-0.102
6	H	0.142
7	H	0.169
8	N	-0.480
9	H	0.331
10	N	-0.631
11	H	0.337
12	H	0.291
13	C	0.634
14	O	-0.574

	x	y	z	Total
	-3.580	2.971	-0.588	4.689
CHELPG
AIM
ESP

	x	y	z
x	9.878	-0.282	0.131
y	-0.282	8.323	0.006
z	0.131	0.006	6.283

<r²>	202.891
(<r²>)^1/2	14.244

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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