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	hartrees
Energy at 0K	-224.680318
Energy at 298.15K	-224.686227
HF Energy	-224.680318
Nuclear repulsion energy	158.796392

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3296	3175	7.41
2	A'	3261	3142	3.67
3	A'	3099	2986	0.37
4	A'	1595	1537	26.45
5	A'	1518	1462	7.32
6	A'	1441	1388	24.49
7	A'	1307	1259	16.85
8	A'	1293	1246	3.21
9	A'	1249	1203	16.92
10	A'	1000	963	51.79
11	A'	956	921	1.01
12	A'	919	885	4.13
13	A'	865	833	14.93
14	A'	837	806	12.03
15	A"	3146	3031	0.06
16	A"	1184	1141	0.05
17	A"	1013	976	22.15
18	A"	978	942	1.61
19	A"	771	743	13.57
20	A"	583	561	20.65
21	A"	377	363	14.31

Atom	x (Å)	y (Å)	z (Å)
N1	-1.214	0.346	0.000
C2	0.000	1.162	0.000
N3	1.123	0.525	0.000
C4	0.742	-0.919	0.000
C5	-0.768	-0.874	0.000
H6	-0.095	2.236	0.000
H7	1.155	-1.405	0.891
H8	1.155	-1.405	-0.891
H9	-1.422	-1.735	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4624	2.3432	2.3291	1.2986	2.1964	3.0774	3.0774	2.0908
C2	1.4624		1.2906	2.2094	2.1757	1.0782	2.9524	2.9524	3.2266
N3	2.3432	1.2906		1.4940	2.3522	2.0995	2.1264	2.1264	3.4033
C4	2.3291	2.2094	1.4940		1.5106	3.2642	1.0960	1.0960	2.3123
C5	1.2986	2.1757	2.3522	1.5106		3.1818	2.1852	2.1852	1.0810
H6	2.1964	1.0782	2.0995	3.2642	3.1818		3.9511	3.9511	4.1864
H7	3.0774	2.9524	2.1264	1.0960	2.1852	3.9511		1.7829	2.7468
H8	3.0774	2.9524	2.1264	1.0960	2.1852	3.9511	1.7829		2.7468
H9	2.0908	3.2266	3.4033	2.3123	1.0810	4.1864	2.7468	2.7468

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	116.536	N1	C2	H6	118.877
N1	C5	C4	111.794	N1	C5	H9	122.705
C2	N1	C5	103.846	C2	N3	C4	104.780
N3	C2	H6	124.586	N3	C4	C5	103.044
N3	C4	H7	109.405	N3	C4	H8	109.405
C4	C5	H9	125.501	C5	C4	H7	112.969
C5	C4	H8	112.969	H7	C4	H8	108.852

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

using model chemistry: HSEh1PBE/3-21G

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	-0.450
2	C	0.161
3	N	-0.428
4	C	-0.394
5	C	0.029
6	H	0.263
7	H	0.285
8	H	0.285
9	H	0.250

	x	y	z	Total
	0.202	-2.153	0.000	2.163
CHELPG
AIM
ESP

	x	y	z
x	5.484	-0.389	0.000
y	-0.389	6.836	0.000
z	0.000	0.000	2.975

<r²>	83.006
(<r²>)^1/2	9.111

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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