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	hartrees
Energy at 0K	-225.982979
Energy at 298.15K	-225.988973
HF Energy	-225.982979
Nuclear repulsion energy	163.656343

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3714	3544	58.68
2	A'	3317	3166	1.27
3	A'	3286	3136	0.90
4	A'	3282	3132	6.57
5	A'	1593	1520	14.14
6	A'	1540	1470	19.31
7	A'	1476	1408	13.91
8	A'	1407	1343	8.83
9	A'	1295	1236	0.80
10	A'	1201	1146	4.29
11	A'	1165	1112	2.81
12	A'	1118	1066	25.70
13	A'	1094	1044	29.78
14	A'	947	904	1.87
15	A'	906	865	7.82
16	A"	874	834	4.55
17	A"	818	780	31.16
18	A"	734	701	28.30
19	A"	690	658	2.66
20	A"	653	623	15.07
21	A"	537	512	100.08

Atom	x (Å)	y (Å)
N1	0.000	1.101
C2	-1.085	0.281
C3	1.115	0.301
N4	-0.740	-0.984
C5	0.631	-0.980
H6	-0.010	2.107
H7	-2.097	0.662
H8	2.115	0.706
H9	1.197	-1.902

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3599	1.3726	2.2118	2.1748	1.0063	2.1426	2.1521	3.2322
C2	1.3599		2.2004	1.3108	2.1299	2.1188	1.0814	3.2284	3.1575
C3	1.3726	2.2004		2.2563	1.3695	2.1283	3.2327	1.0788	2.2039
N4	2.2118	1.3108	2.2563		1.3710	3.1755	2.1330	3.3173	2.1430
C5	2.1748	2.1299	1.3695	1.3710		3.1533	3.1844	2.2460	1.0810
H6	1.0063	2.1188	2.1283	3.1755	3.1533		2.5385	2.5462	4.1864
H7	2.1426	1.0814	3.2327	2.1330	3.1844	2.5385		4.2128	4.1738
H8	2.1521	3.2284	1.0788	3.3173	2.2460	2.5462	4.2128		2.7642
H9	3.2322	3.1575	2.2039	2.1430	1.0810	4.1864	4.1738	2.7642

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.805	N1	C2	H7	122.308
N1	C3	C5	104.952	N1	C3	H8	122.319
C2	N1	C3	107.272	C2	N1	H6	126.491
C2	N4	C5	105.134	C3	N1	H6	126.237
C3	C5	N4	110.836	C3	C5	H9	127.763
N4	C2	H7	125.887	N4	C5	H9	121.400
C5	C3	H8	132.728

All results from a given calculation for C₃H₄N₂ (1H-Imidazole)

using model chemistry: HSEh1PBE/6-31G**

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	-0.520
2	C	0.245
3	C	0.034
4	N	-0.450
5	C	-0.012
6	H	0.291
7	H	0.143
8	H	0.143
9	H	0.125

	x	y	z	Total
	1.121	3.589	0.000	3.760
CHELPG
AIM
ESP

	x	y	z
x	7.066	-0.193	0.000
y	-0.193	6.788	0.000
z	0.000	0.000	2.650

<r²>	79.168
(<r²>)^1/2	8.898

All results from a given calculation for C3H4N2 (1H-Imidazole)

using model chemistry: HSEh1PBE/6-31G**

States and conformations

All results from a given calculation for C₃H₄N₂ (1H-Imidazole)