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	hartrees
Energy at 0K	-226.309827
Energy at 298.15K	-226.315817
HF Energy	-226.309827
Nuclear repulsion energy	163.600339

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3659	3522	54.87
2	A'	3277	3155	1.13
3	A'	3248	3127	0.31
4	A'	3246	3124	5.37
5	A'	1559	1500	11.58
6	A'	1502	1446	17.01
7	A'	1432	1378	14.07
8	A'	1366	1315	6.10
9	A'	1288	1240	0.36
10	A'	1163	1119	4.67
11	A'	1146	1103	2.84
12	A'	1096	1055	17.53
13	A'	1075	1035	38.56
14	A'	948	912	1.54
15	A'	909	875	8.51
16	A"	882	849	3.39
17	A"	824	793	33.62
18	A"	740	713	39.54
19	A"	684	658	5.37
20	A"	649	624	9.06
21	A"	533	514	88.72

Atom	x (Å)	y (Å)
N1	-0.739	-0.979
H2	-0.008	2.104
C3	1.117	0.296
H4	2.113	0.698
C5	0.635	-0.983
H6	1.196	-1.902
H7	-2.098	0.664
C8	-1.090	0.285
N9	0.000	1.100

	N1	H2	C3	H4	C5	H6	H7	C8	N9
N1		3.1683	2.2515	3.3088	1.3737	2.1434	2.1326	1.3119	2.2059
H2	3.1683		2.1292	2.5453	3.1532	4.1830	2.5379	2.1163	1.0045
C3	2.2515	2.1292		1.0747	1.3669	2.1997	3.2359	2.2067	1.3756
H4	3.3088	2.5453	1.0747		2.2387	2.7573	4.2118	3.2300	2.1513
C5	1.3737	3.1532	1.3669	2.2387		1.0767	3.1911	2.1408	2.1770
H6	2.1434	4.1830	2.1997	2.7573	1.0767		4.1755	3.1635	3.2309
H7	2.1326	2.5379	3.2359	4.2118	3.1911	4.1755		1.0772	2.1429
C8	1.3119	2.1163	2.2067	3.2300	2.1408	3.1635	1.0772		1.3606
N9	2.2059	1.0045	1.3756	2.1513	2.1770	3.2309	2.1429	1.3606

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	69.801	N1	C2	H7	42.105
N1	C3	C5	34.861	N1	C3	H8	34.208
C2	N1	C3	42.170	C2	N1	H6	102.179
C2	N4	C5	82.194	C3	N1	H6	60.009
C3	C5	N4	20.696	C3	C5	H9	37.596
N4	C2	H7	111.906	N4	C5	H9	58.293
C5	C3	H8	69.069

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

using model chemistry: B3LYP/Def2TZVPP

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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Number	Element	Mulliken
1	N	-0.281
2	H	0.161
3	C	-0.084
4	H	0.150
5	C	-0.115
6	H	0.133
7	H	0.145
8	C	0.043
9	N	-0.152

	x	y	z	Total
	1.125	3.555	0.000	3.728
CHELPG
AIM
ESP

	x	y	z
x	8.038	-0.113	0.000
y	-0.113	7.686	0.000
z	0.000	0.000	4.418

<r²>	79.780
(<r²>)^1/2	8.932

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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