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	hartrees
Energy at 0K	-264.640576
Energy at 298.15K	-264.648698
Nuclear repulsion energy	182.526654

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3691	3567	19.59
2	A	3643	3520	25.69
3	A	3580	3459	12.26
4	A	3123	3018	22.79
5	A	3050	2948	48.84
6	A	3008	2907	53.33
7	A	1803	1742	467.16
8	A	1670	1614	129.38
9	A	1542	1490	32.37
10	A	1510	1459	10.21
11	A	1499	1448	48.03
12	A	1470	1421	16.42
13	A	1408	1361	185.23
14	A	1209	1168	1.18
15	A	1160	1121	9.98
16	A	1145	1106	32.48
17	A	1085	1048	36.44
18	A	887	857	4.33
19	A	785	758	62.58
20	A	605	585	49.04
21	A	563	544	136.70
22	A	540	522	30.48
23	A	492	475	35.11
24	A	391	378	129.36
25	A	279	270	3.31
26	A	155	149	3.64
27	A	101	98	5.26

Atom	x (Å)	y (Å)	z (Å)
C1	-1.879	0.053	0.086
H2	-2.095	0.783	-0.703
H3	-2.697	-0.667	0.082
H4	-1.882	0.574	1.050
H5	-0.631	-1.655	-0.056
N6	-0.634	-0.654	-0.163
C7	0.627	-0.115	-0.021
H8	-0.044	1.808	-0.426
H9	1.602	1.638	-0.054
N10	0.668	1.272	0.046
O11	1.627	-0.805	0.067

	C1	H2	H3	H4	H5	N6	C7	H8	H9	N10	O11
C1		1.0960	1.0900	1.0956	2.1203	1.4528	2.5137	2.5901	3.8267	2.8233	3.6092
H2	1.0960		1.7550	1.7776	2.9166	2.1188	2.9465	2.3099	3.8494	2.9041	4.1192
H3	1.0900	1.7550		1.7723	2.2939	2.0771	3.3709	3.6638	4.8793	3.8834	4.3258
H4	1.0956	1.7776	1.7723		2.7855	2.1300	2.8137	2.6610	3.8062	2.8278	3.8966
H5	2.1203	2.9166	2.2939	2.7855		1.0073	1.9893	3.5322	3.9789	3.2040	2.4157
N6	1.4528	2.1188	2.0771	2.1300	1.0073		1.3790	2.5452	3.2036	2.3338	2.2777
C7	2.5137	2.9465	3.3709	2.8137	1.9893	1.3790		2.0766	2.0060	1.3889	1.2181
H8	2.5901	2.3099	3.6638	2.6610	3.5322	2.5452	2.0766		1.6954	1.0084	3.1406
H9	3.8267	3.8494	4.8793	3.8062	3.9789	3.2036	2.0060	1.6954		1.0080	2.4466
N10	2.8233	2.9041	3.8834	2.8278	3.2040	2.3338	1.3889	1.0084	1.0080		2.2880
O11	3.6092	4.1192	4.3258	3.8966	2.4157	2.2777	1.2181	3.1406	2.4466	2.2880

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N6	H5	117.917	C1	N6	C7	125.141
H2	C1	H3	106.803	H2	C1	H4	108.412
H2	C1	N6	111.695	H3	C1	H4	108.369
H3	C1	N6	108.697	H4	C1	N6	112.650
H5	N6	C7	112.007	N6	C7	N10	114.955
N6	C7	O11	122.453	C7	N10	H8	119.187
C7	N10	H9	112.658	H8	N10	H9	114.444
N10	C7	O11	122.576

All results from a given calculation for C₂H₆N₂O (Urea, methyl-)

using model chemistry: B3LYP/6-311G*

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	ESP
1	C	-0.501	0.001
2	H	0.209	0.039
3	H	0.222	0.080
4	H	0.225	0.061
5	H	0.342	0.345
6	N	-0.567	-0.589
7	C	0.557	0.757
8	H	0.333	0.372
9	H	0.346	0.378
10	N	-0.771	-0.858
11	O	-0.395	-0.587

	x	y	z	Total
	-3.399	1.966	-0.643	3.978
CHELPG
AIM
ESP	-3.468	1.981	-0.735	4.060

	x	y	z
x	7.205	-0.103	0.135
y	-0.103	6.180	-0.067
z	0.135	-0.067	3.899

<r²>	119.228
(<r²>)^1/2	10.919

All results from a given calculation for C2H6N2O (Urea, methyl-)

using model chemistry: B3LYP/6-311G*

States and conformations

All results from a given calculation for C₂H₆N₂O (Urea, methyl-)