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	hartrees
Energy at 0K	-300.638984
Energy at 298.15K	-300.649176
Nuclear repulsion energy	244.228862

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3617	3552	44.21
2	A	3514	3451	35.94
3	A	3478	3416	18.48
4	A	3087	3032	9.66
5	A	3071	3016	14.63
6	A	2993	2939	10.60
7	A	2917	2865	40.20
8	A	2897	2845	37.08
9	A	1780	1748	323.52
10	A	1599	1570	176.11
11	A	1528	1501	7.56
12	A	1508	1481	13.05
13	A	1494	1467	12.70
14	A	1436	1410	192.21
15	A	1411	1385	19.87
16	A	1388	1363	93.16
17	A	1318	1295	13.08
18	A	1276	1253	1.60
19	A	1205	1183	18.25
20	A	1160	1139	1.84
21	A	1103	1083	2.85
22	A	1045	1026	11.64
23	A	1002	984	0.26
24	A	903	887	4.67
25	A	841	826	1.81
26	A	793	779	97.52
27	A	554	544	10.70
28	A	554	544	148.70
29	A	532	523	12.95
30	A	460	452	1.23
31	A	371	364	0.07
32	A	354	348	203.38
33	A	275	270	0.57
34	A	200	196	5.26
35	A	94	92	0.80
36	A	17	16	4.94

Atom	x (Å)	y (Å)	z (Å)
C1	2.600	-0.239	0.002
H2	2.689	-0.877	-0.895
H3	3.435	0.480	0.003
H4	2.686	-0.877	0.899
C5	1.261	0.477	-0.001
H6	1.196	1.135	0.895
H7	1.200	1.135	-0.897
N8	0.186	-0.486	-0.002
H9	0.403	-1.485	-0.003
N10	-1.390	1.184	0.001
H11	-2.366	1.474	0.002
H12	-0.654	1.890	-0.003
C13	-1.152	-0.168	-0.000
O14	-2.052	-1.022	0.001

	C1	H2	H3	H4	C5	H6	H7	N8	H9	N10	H11	H12	C13	O14
C1		1.1045	1.1024	1.1045	1.5179	2.1575	2.1574	2.4259	2.5257	4.2353	5.2529	3.8876	3.7522	4.7169
H2	1.1045		1.7904	1.7945	2.1617	3.0794	2.5036	2.6861	2.5284	4.6570	5.6472	4.4301	4.0073	4.8273
H3	1.1024	1.7904		1.7905	2.1743	2.4974	2.4970	3.3895	3.6136	4.8758	5.8859	4.3247	4.6326	5.6888
H4	1.1045	1.7945	1.7905		2.1617	2.5034	3.0793	2.6859	2.5295	4.6544	5.6441	4.4294	4.0052	4.8246
C5	1.5179	2.1617	2.1743	2.1617		1.1136	1.1136	1.4427	2.1412	2.7432	3.7617	2.3794	2.4974	3.6357
H6	2.1575	3.0794	2.4974	2.5034	1.1136		1.7916	2.1104	2.8814	2.7365	3.6883	2.1901	2.8308	4.0002
H7	2.1574	2.5036	2.4970	3.0793	1.1136	1.7916		2.1108	2.8809	2.7410	3.6932	2.1916	2.8342	4.0038
N8	2.4259	2.6861	3.3895	2.6859	1.4427	2.1104	2.1108		1.0222	2.2961	3.2182	2.5199	1.3755	2.3014
H9	2.5257	2.5284	3.6136	2.5295	2.1412	2.8814	2.8809	1.0222		3.2150	4.0526	3.5363	2.0377	2.4982
N10	4.2353	4.6570	4.8758	4.6544	2.7432	2.7365	2.7410	2.2961	3.2150		1.0188	1.0199	1.3725	2.3025
H11	5.2529	5.6472	5.8859	5.6441	3.7617	3.6883	3.6932	3.2182	4.0526	1.0188		1.7626	2.0421	2.5150
H12	3.8876	4.4301	4.3247	4.4294	2.3794	2.1901	2.1916	2.5199	3.5363	1.0199	1.7626		2.1172	3.2296
C13	3.7522	4.0073	4.6326	4.0052	2.4974	2.8308	2.8342	1.3755	2.0377	1.3725	2.0421	2.1172		1.2403
O14	4.7169	4.8273	5.6888	4.8246	3.6357	4.0002	4.0038	2.3014	2.4982	2.3025	2.5150	3.2296	1.2403

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.179	C1	C5	H7	109.171
C1	C5	N8	110.022	H2	C1	H3	108.440
H2	C1	H4	108.652	H2	C1	C5	110.039
H3	C1	H4	108.449	H3	C1	C5	111.163
H4	C1	C5	110.034	C5	N8	H9	119.631
C5	N8	C13	124.769	H6	C5	H7	107.103
H6	C5	N8	110.633	H7	C5	N8	110.668
N8	C13	N10	113.346	N8	C13	O14	123.146
H9	N8	C13	115.600	N10	C13	O14	123.508
H11	N10	H12	119.661	H11	N10	C13	116.511
H12	N10	C13	123.828

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

using model chemistry: LSDA/3-21G*

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	-0.656
2	H	0.229
3	H	0.228
4	H	0.229
5	C	-0.272
6	H	0.216
7	H	0.216
8	N	-0.657
9	H	0.328
10	N	-0.760
11	H	0.329
12	H	0.314
13	C	0.740
14	O	-0.485

	x	y	z	Total
	3.269	2.727	-0.005	4.257
CHELPG
AIM
ESP

	x	y	z
x	8.566	0.193	-0.005
y	0.193	7.023	-0.000
z	-0.005	-0.000	4.111

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/3-21G*

States and conformations

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