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	hartrees
Energy at 0K	-225.964837
Energy at 298.15K	-225.970770
HF Energy	-225.964837
Nuclear repulsion energy	160.995885

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3232	3109	11.68
2	A'	3212	3090	7.27
3	A'	3058	2941	0.91
4	A'	1686	1622	45.30
5	A'	1587	1527	12.92
6	A'	1364	1312	24.45
7	A'	1320	1270	29.15
8	A'	1305	1256	4.83
9	A'	1247	1200	6.01
10	A'	1067	1027	42.07
11	A'	1029	990	27.67
12	A'	956	920	3.05
13	A'	895	861	4.29
14	A'	889	855	15.56
15	A"	3098	2980	0.37
16	A"	1147	1103	0.37
17	A"	998	960	11.32
18	A"	963	926	1.98
19	A"	745	717	5.75
20	A"	571	550	20.09
21	A"	364	350	8.35

Atom	x (Å)	y (Å)	z (Å)
N1	-1.197	0.362	0.000
C2	0.000	1.129	0.000
N3	1.118	0.498	0.000
C4	0.728	-0.894	0.000
C5	-0.764	-0.851	0.000
H6	-0.067	2.220	0.000
H7	1.138	-1.418	0.882
H8	1.138	-1.418	-0.882
H9	-1.441	-1.710	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4213	2.3184	2.2982	1.2882	2.1737	3.0655	3.0655	2.0868
C2	1.4213		1.2837	2.1505	2.1227	1.0926	2.9259	2.9259	3.1842
N3	2.3184	1.2837		1.4464	2.3157	2.0901	2.1094	2.1094	3.3802
C4	2.2982	2.1505	1.4464		1.4922	3.2141	1.1048	1.1048	2.3170
C5	1.2882	2.1227	2.3157	1.4922		3.1489	2.1720	2.1720	1.0938
H6	2.1737	1.0926	2.0901	3.2141	3.1489		3.9323	3.9323	4.1631
H7	3.0655	2.9259	2.1094	1.1048	2.1720	3.9323		1.7643	2.7416
H8	3.0655	2.9259	2.1094	1.1048	2.1720	3.9323	1.7643		2.7416
H9	2.0868	3.1842	3.3802	2.3170	1.0938	4.1631	2.7416	2.7416

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.898	N1	C2	H6	119.122
N1	C5	C4	111.283	N1	C5	H9	122.136
C2	N1	C5	103.041	C2	N3	C4	103.786
N3	C2	H6	122.981	N3	C4	C5	103.993
N3	C4	H7	110.840	N3	C4	H8	110.840
C4	C5	H9	126.582	C5	C4	H7	112.658
C5	C4	H8	112.658	H7	C4	H8	105.970

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

using model chemistry: HSEh1PBE/cc-pVDZ

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	-0.212
2	C	0.146
3	N	-0.245
4	C	0.040
5	C	0.014
6	H	0.042
7	H	0.089
8	H	0.089
9	H	0.037

	x	y	z	Total
	0.055	-2.012	0.000	2.012
CHELPG
AIM
ESP

	x	y	z
x	6.172	-0.358	0.000
y	-0.358	7.442	0.000
z	0.000	0.000	3.673

<r²>	81.075
(<r²>)^1/2	9.004

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

using model chemistry: HSEh1PBE/cc-pVDZ

States and conformations

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