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	hartrees
Energy at 0K	-226.291959
Energy at 298.15K	-226.297894
HF Energy	-226.291959
Nuclear repulsion energy	161.128024

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3203	3104	9.86
2	A'	3181	3082	8.10
3	A'	3030	2936	2.44
4	A'	1647	1596	50.69
5	A'	1546	1498	11.31
6	A'	1401	1358	22.66
7	A'	1324	1282	26.78
8	A'	1306	1265	5.04
9	A'	1263	1224	6.21
10	A'	1031	999	62.07
11	A'	993	962	11.74
12	A'	937	908	4.40
13	A'	883	855	0.48
14	A'	880	852	13.99
15	A"	3057	2962	0.66
16	A"	1162	1126	0.49
17	A"	1007	976	14.03
18	A"	970	940	1.13
19	A"	754	731	5.58
20	A"	570	553	21.75
21	A"	376	364	5.79

Atom	x (Å)	y (Å)	z (Å)
N1	-1.192	0.354	0.000
C2	0.000	1.136	0.000
N3	1.111	0.505	0.000
C4	0.731	-0.899	0.000
C5	-0.764	-0.854	0.000
H6	-0.075	2.214	0.000
H7	1.140	-1.410	0.877
H8	1.140	-1.410	-0.877
H9	-1.431	-1.707	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4259	2.3080	2.2959	1.2825	2.1697	3.0532	3.0532	2.0749
C2	1.4259		1.2773	2.1627	2.1324	1.0809	2.9244	2.9244	3.1829
N3	2.3080	1.2773		1.4549	2.3161	2.0804	2.1068	2.1068	3.3697
C4	2.2959	2.1627	1.4549		1.4960	3.2164	1.0940	1.0940	2.3083
C5	1.2825	2.1324	2.3161	1.4960		3.1453	2.1686	2.1686	1.0823
H6	2.1697	1.0809	2.0804	3.2164	3.1453		3.9222	3.9222	4.1490
H7	3.0532	2.9244	2.1068	1.0940	2.1686	3.9222		1.7532	2.7327
H8	3.0532	2.9244	2.1068	1.0940	2.1686	3.9222	1.7532		2.7327
H9	2.0749	3.1829	3.3697	2.3083	1.0823	4.1490	2.7327	2.7327

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.152	N1	C2	H6	119.248
N1	C5	C4	111.216	N1	C5	H9	122.439
C2	N1	C5	103.745	C2	N3	C4	104.475
N3	C2	H6	123.600	N3	C4	C5	103.413
N3	C4	H7	110.701	N3	C4	H8	110.701
C4	C5	H9	126.345	C5	C4	H7	112.797
C5	C4	H8	112.797	H7	C4	H8	106.514

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

using model chemistry: B3LYP/aug-cc-pVQZ

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	-0.537
2	C	-0.157
3	N	-0.505
4	C	-0.292
5	C	-0.259
6	H	0.606
7	H	0.286
8	H	0.286
9	H	0.572

	x	y	z	Total
	0.030	-2.106	0.000	2.106
CHELPG
AIM
ESP

	x	y	z
x	7.699	-0.280	0.000
y	-0.280	8.270	0.000
z	0.000	0.000	5.023

<r²>	81.513
(<r²>)^1/2	9.028

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

using model chemistry: B3LYP/aug-cc-pVQZ

States and conformations

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