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	hartrees
Energy at 0K	-226.137387
Energy at 298.15K	-226.143289
HF Energy	-226.137387
Nuclear repulsion energy	158.132913

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3290	3163	8.84
2	A'	3256	3130	5.56
3	A'	3074	2955	1.57
4	A'	1584	1522	29.18
5	A'	1502	1444	8.60
6	A'	1429	1373	35.63
7	A'	1311	1260	21.07
8	A'	1292	1242	5.30
9	A'	1263	1214	14.87
10	A'	1002	963	55.15
11	A'	970	932	6.61
12	A'	935	899	5.19
13	A'	866	832	13.77
14	A'	857	824	5.40
15	A"	3124	3003	3.23
16	A"	1147	1103	0.09
17	A"	1009	970	19.78
18	A"	956	919	0.25
19	A"	765	735	18.20
20	A"	573	551	21.53
21	A"	392	377	11.59

Atom	x (Å)	y (Å)	z (Å)
N1	-1.212	0.362	0.000
C2	0.000	1.168	0.000
N3	1.130	0.513	0.000
C4	0.742	-0.924	0.000
C5	-0.777	-0.877	0.000
H6	-0.078	2.247	0.000
H7	1.154	-1.426	0.886
H8	1.154	-1.426	-0.886
H9	-1.451	-1.726	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4556	2.3471	2.3387	1.3126	2.2003	3.0949	3.0949	2.1020
C2	1.4556		1.3067	2.2198	2.1878	1.0818	2.9743	2.9743	3.2381
N3	2.3471	1.3067		1.4883	2.3601	2.1137	2.1316	2.1316	3.4175
C4	2.3387	2.2198	1.4883		1.5198	3.2753	1.0985	1.0985	2.3353
C5	1.3126	2.1878	2.3601	1.5198		3.2014	2.1947	2.1947	1.0845
H6	2.2003	1.0818	2.1137	3.2753	3.2014		3.9742	3.9742	4.2044
H7	3.0949	2.9743	2.1316	1.0985	2.1947	3.9742		1.7715	2.7682
H8	3.0949	2.9743	2.1316	1.0985	2.1947	3.9742	1.7715		2.7682
H9	2.1020	3.2381	3.4175	2.3353	1.0845	4.2044	2.7682	2.7682

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	116.247	N1	C2	H6	119.529
N1	C5	C4	111.109	N1	C5	H9	122.245
C2	N1	C5	104.311	C2	N3	C4	104.973
N3	C2	H6	124.224	N3	C4	C5	103.361
N3	C4	H7	110.071	N3	C4	H8	110.071
C4	C5	H9	126.646	C5	C4	H7	112.915
C5	C4	H8	112.915	H7	C4	H8	107.479

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

using model chemistry: B3LYP/SDD

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	-0.091
2	C	-0.219
3	N	-0.051
4	C	-0.476
5	C	-0.179
6	H	0.257
7	H	0.253
8	H	0.253
9	H	0.252

	x	y	z	Total
	0.176	-2.409	0.000	2.415
CHELPG
AIM
ESP

	x	y	z
x	6.241	-0.351	0.000
y	-0.351	7.277	0.000
z	0.000	0.000	3.482

<r²>	83.868
(<r²>)^1/2	9.158

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

using model chemistry: B3LYP/SDD

States and conformations

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