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	hartrees
Energy at 0K	-226.005070
Energy at 298.15K
HF Energy	-225.760644
Nuclear repulsion energy	162.627587

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3669	3516	60.10	118.83	0.28	0.43
2	A'	3307	3168	1.12	118.73	0.17	0.29
3	A'	3278	3141	0.75	96.79	0.29	0.45
4	A'	3274	3137	5.05	65.17	0.62	0.76
5	A'	1558	1492	9.13	1.87	0.15	0.26
6	A'	1514	1451	16.43	10.66	0.29	0.45
7	A'	1457	1396	11.89	5.88	0.51	0.68
8	A'	1374	1317	6.89	20.37	0.30	0.46
9	A'	1275	1222	0.59	6.73	0.21	0.35
10	A'	1179	1129	4.44	17.38	0.14	0.24
11	A'	1144	1096	2.73	15.08	0.50	0.67
12	A'	1095	1049	21.71	1.66	0.75	0.86
13	A'	1077	1032	30.28	4.09	0.75	0.86
14	A'	939	900	1.99	1.54	0.67	0.80
15	A'	902	865	8.12	0.75	0.75	0.86
16	A"	861	825	4.69	0.85	0.75	0.86
17	A"	809	775	33.33	0.08	0.75	0.86
18	A"	726	695	27.17	1.22	0.75	0.86
19	A"	684	655	2.11	0.33	0.75	0.86
20	A"	648	621	13.35	0.24	0.75	0.86
21	A"	513	492	82.24	2.25	0.75	0.86

Atom	x (Å)	y (Å)
N1	0.000	1.108
C2	-1.091	0.283
C3	1.122	0.304
N4	-0.745	-0.992
C5	0.635	-0.986
H6	-0.012	2.119
H7	-2.108	0.666
H8	2.127	0.713
H9	1.205	-1.912

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3679	1.3801	2.2279	2.1881	1.0112	2.1538	2.1632	3.2510
C2	1.3679		2.2132	1.3209	2.1424	2.1300	1.0871	3.2466	3.1760
C3	1.3801	2.2132		2.2727	1.3791	2.1396	3.2504	1.0850	2.2174
N4	2.2279	1.3209	2.2727		1.3800	3.1961	2.1470	3.3398	2.1558
C5	2.1881	2.1424	1.3791	1.3800		3.1716	3.2027	2.2612	1.0869
H6	1.0112	2.1300	2.1396	3.1961	3.1716		2.5504	2.5590	4.2101
H7	2.1538	1.0871	3.2504	2.1470	3.2027	2.5504		4.2353	4.1981
H8	2.1632	3.2466	1.0850	3.3398	2.2612	2.5590	4.2353		2.7822
H9	3.2510	3.1760	2.2174	2.1558	1.0869	4.2101	4.1981	2.7822

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.900	N1	C2	H7	122.223
N1	C3	C5	104.937	N1	C3	H8	122.240
C2	N1	C3	107.294	C2	N1	H6	126.441
C2	N4	C5	104.953	C3	N1	H6	126.264
C3	C5	N4	110.916	C3	C5	H9	127.712
N4	C2	H7	125.877	N4	C5	H9	121.372
C5	C3	H8	132.823

All results from a given calculation for C₃H₄N₂ (1H-Imidazole)

using model chemistry: B2PLYP=FULLultrafine/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	N	-0.085
2	C	0.135
3	C	0.018
4	N	-0.223
5	C	0.021
6	H	0.102
7	H	0.022
8	H	0.012
9	H	-0.002

	x	y	z	Total
	1.024	3.547	0.000	3.692
CHELPG
AIM
ESP

	x	y	z
x	7.324	-0.248	0.000
y	-0.248	6.930	0.000
z	0.000	0.000	2.929

<r²>	80.275
(<r²>)^1/2	8.960

All results from a given calculation for C3H4N2 (1H-Imidazole)

using model chemistry: B2PLYP=FULLultrafine/cc-pVDZ

States and conformations

All results from a given calculation for C₃H₄N₂ (1H-Imidazole)