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	hartrees
Energy at 0K	-303.913682
Energy at 298.15K	-303.924024
Nuclear repulsion energy	243.960156

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3696	3566	27.54
2	A	3633	3506	27.02
3	A	3580	3454	17.36
4	A	3124	3014	21.02
5	A	3109	3000	28.26
6	A	3040	2933	18.16
7	A	3014	2909	31.02
8	A	2987	2883	42.49
9	A	1810	1747	434.90
10	A	1624	1567	130.47
11	A	1533	1479	3.71
12	A	1503	1451	3.45
13	A	1493	1441	5.29
14	A	1456	1405	18.12
15	A	1427	1378	245.20
16	A	1413	1363	20.10
17	A	1365	1317	26.51
18	A	1300	1254	2.77
19	A	1201	1159	17.60
20	A	1171	1130	1.15
21	A	1127	1088	30.66
22	A	1064	1027	14.15
23	A	990	956	1.80
24	A	896	864	1.75
25	A	821	792	0.52
26	A	778	751	47.43
27	A	590	570	57.96
28	A	558	539	39.10
29	A	542	523	88.61
30	A	486	469	31.58
31	A	386	373	94.29
32	A	360	347	0.39
33	A	267	257	2.58
34	A	194	188	2.95
35	A	107	104	5.91
36	A	44	43	0.32

Atom	x (Å)	y (Å)	z (Å)
C1	-2.622	-0.224	0.025
H2	-2.682	-0.982	0.814
H3	-3.440	0.485	0.178
H4	-2.775	-0.720	-0.939
C5	-1.277	0.495	0.061
H6	-1.270	1.272	-0.717
H7	-1.152	1.009	1.025
N8	-0.192	-0.445	-0.172
H9	-0.397	-1.426	-0.060
N10	1.472	1.171	0.062
H11	2.460	1.337	-0.056
H12	0.878	1.838	-0.406
C13	1.151	-0.178	-0.018
O14	1.988	-1.057	0.066

	C1	H2	H3	H4	C5	H6	H7	N8	H9	N10	H11	H12	C13	O14
C1		1.0952	1.0930	1.0944	1.5260	2.1489	2.1638	2.4487	2.5303	4.3258	5.3171	4.0859	3.7739	4.6858
H2	1.0952		1.7691	1.7746	2.1726	3.0685	2.5194	2.7310	2.4858	4.7385	5.7066	4.7025	4.0035	4.7303
H3	1.0930	1.7691		1.7726	2.1659	2.4755	2.4947	3.3968	3.6007	4.9609	5.9653	4.5627	4.6425	5.6443
H4	1.0944	1.7746	1.7726		2.1721	2.5057	3.0784	2.7084	2.6309	4.7550	5.6926	4.4911	4.0683	4.8796
C5	1.5260	2.1726	2.1659	2.1721		1.0999	1.0993	1.4548	2.1164	2.8310	3.8322	2.5823	2.5208	3.6158
H6	2.1489	3.0685	2.4755	2.5057	1.0999		1.7657	2.1002	2.9109	2.8528	3.7889	2.2437	2.9075	4.0817
H7	2.1638	2.5194	2.4947	3.0784	1.0993	1.7657		2.1140	2.7708	2.8001	3.7844	2.6187	2.7931	3.8800
N8	2.4487	2.7310	3.3968	2.7084	1.4548	2.1002	2.1140		1.0082	2.3313	3.1966	2.5326	1.3776	2.2769
H9	2.5303	2.4858	3.6007	2.6309	2.1164	2.9109	2.7708	1.0082		3.2022	3.9742	3.5217	1.9893	2.4175
N10	4.3258	4.7385	4.9609	4.7550	2.8310	2.8528	2.8001	2.3313	3.2022		1.0084	1.0083	1.3888	2.2875
H11	5.3171	5.7066	5.9653	5.6926	3.8322	3.7889	3.7844	3.1966	3.9742	1.0084		1.6958	2.0018	2.4428
H12	4.0859	4.7025	4.5627	4.4911	2.5823	2.2437	2.6187	2.5326	3.5217	1.0083	1.6958		2.0710	3.1369
C13	3.7739	4.0035	4.6425	4.0683	2.5208	2.9075	2.7931	1.3776	1.9893	1.3888	2.0018	2.0710		1.2175
O14	4.6858	4.7303	5.6443	4.8796	3.6158	4.0817	3.8800	2.2769	2.4175	2.2875	2.4428	3.1369	1.2175

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	108.760	C1	C5	H7	109.958
C1	C5	N8	110.447	H2	C1	H3	107.895
H2	C1	H4	108.282	H2	C1	C5	110.894
H3	C1	H4	108.266	H3	C1	C5	110.496
H4	C1	C5	110.902	C5	N8	H9	117.313
C5	N8	C13	125.724	H6	C5	H7	106.813
H6	C5	N8	109.809	H7	C5	N8	110.962
N8	C13	N10	114.854	N8	C13	O14	122.538
H9	N8	C13	112.052	N10	C13	O14	122.594
H11	N10	H12	114.465	H11	N10	C13	112.271
H12	N10	C13	118.674

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

using model chemistry: B3LYP/6-31G(2df,p)

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	-0.403
2	H	0.129
3	H	0.128
4	H	0.132
5	C	-0.117
6	H	0.102
7	H	0.117
8	N	-0.321
9	H	0.247
10	N	-0.547
11	H	0.260
12	H	0.248
13	C	0.421
14	O	-0.398

	x	y	z	Total
	-3.009	2.506	-0.619	3.965
CHELPG
AIM
ESP

	x	y	z
x	9.469	-0.094	0.108
y	-0.094	7.711	-0.092
z	0.108	-0.092	5.342

<r²>	202.636
(<r²>)^1/2	14.235

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

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

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