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	hartrees
Energy at 0K	-38.000506
Energy at 298.15K	-38.006683
HF Energy	-38.000506
Nuclear repulsion energy	83.034199

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3431	3131	10.21
2	A'	3391	3094	7.09
3	A'	3206	2926	5.18
4	A'	1763	1609	55.67
5	A'	1676	1529	23.73
6	A'	1574	1436	21.80
7	A'	1422	1297	29.77
8	A'	1417	1293	20.24
9	A'	1383	1262	3.52
10	A'	1090	995	76.78
11	A'	1064	971	11.16
12	A'	1005	917	3.27
13	A'	944	861	5.57
14	A'	939	857	14.67
15	A"	3261	2976	9.12
16	A"	1267	1156	0.09
17	A"	1131	1032	20.52
18	A"	1056	964	0.31
19	A"	857	782	8.85
20	A"	620	566	35.49
21	A"	411	375	8.75

Atom	x (Å)	y (Å)	z (Å)
N1	1.126	0.534	0.000
C2	0.772	-0.870	0.000
N3	-0.486	-1.120	0.000
C4	-1.167	0.191	0.000
C5	0.000	1.162	0.000
H6	1.542	-1.611	0.000
H7	-1.796	0.289	0.878
H8	-1.796	0.289	-0.878
H9	-0.064	2.232	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4478	2.3102	2.3181	1.2893	2.1852	3.0613	3.0613	2.0735
C2	1.4478		1.2828	2.2098	2.1736	1.0689	2.9513	2.9513	3.2127
N3	2.3102	1.2828		1.4776	2.3339	2.0866	2.1153	2.1153	3.3794
C4	2.3181	2.2098	1.4776		1.5179	3.2534	1.0848	1.0848	2.3201
C5	1.2893	2.1736	2.3339	1.5179		3.1732	2.1818	2.1818	1.0721
H6	2.1852	1.0689	2.0866	3.2534	3.1732		3.9404	3.9404	4.1654
H7	3.0613	2.9513	2.1153	1.0848	2.1818	3.9404		1.7553	2.7476
H8	3.0613	2.9513	2.1153	1.0848	2.1818	3.9404	1.7553		2.7476
H9	2.0735	3.2127	3.3794	2.3201	1.0721	4.1654	2.7476	2.7476

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	115.430	N1	C2	H6	119.754
N1	C5	C4	111.073	N1	C5	H9	122.562
C2	N1	C5	104.995	C2	N3	C4	106.147
N3	C2	H6	124.815	N3	C4	C5	102.355
N3	C4	H7	110.341	N3	C4	H8	110.341
C4	C5	H9	126.365	C5	C4	H7	112.863
C5	C4	H8	112.863	H7	C4	H8	108.011

All results from a given calculation for C₃H₄N₂ (4H-Imidazole)

using model chemistry: HF/CEP-121G

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	-0.112
2	C	-0.151
3	N	-0.072
4	C	-0.384
5	C	-0.102
6	H	0.200
7	H	0.207
8	H	0.207
9	H	0.206

	x	y	z	Total
	-1.691	1.898	0.000	2.542
CHELPG
AIM
ESP

	x	y	z
x	7.229	-0.702	0.000
y	-0.702	6.222	0.000
z	0.000	0.000	3.875

<r²>	68.691
(<r²>)^1/2	8.288

All results from a given calculation for C3H4N2 (4H-Imidazole)

using model chemistry: HF/CEP-121G

States and conformations

All results from a given calculation for C₃H₄N₂ (4H-Imidazole)