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	hartrees
Energy at 0K	-225.880516
Energy at 298.15K	-225.886634
HF Energy	-225.880516
Nuclear repulsion energy	162.359823

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3731	3566	56.01
2	A'	3359	3211	1.21
3	A'	3343	3195	1.15
4	A'	3333	3186	2.48
5	A'	1582	1512	19.34
6	A'	1518	1451	12.96
7	A'	1456	1392	15.93
8	A'	1387	1325	9.99
9	A'	1301	1243	0.55
10	A'	1186	1134	0.26
11	A'	1167	1116	10.16
12	A'	1130	1080	18.64
13	A'	1090	1042	36.04
14	A'	965	922	3.56
15	A'	927	886	7.77
16	A"	913	873	5.07
17	A"	839	802	25.87
18	A"	776	741	28.44
19	A"	693	662	22.76
20	A"	682	652	167.61
21	A"	650	621	13.25

Atom	x (Å)	y (Å)
N1	0.000	1.109
C2	-1.105	0.292
C3	1.126	0.295
N4	-0.746	-0.981
C5	0.647	-0.995
H6	-0.004	2.114
H7	-2.115	0.668
H8	2.127	0.692
H9	1.202	-1.918

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3739	1.3898	2.2187	2.2011	1.0048	2.1604	2.1675	3.2568
C2	1.3739		2.2310	1.3222	2.1735	2.1284	1.0782	3.2563	3.1944
C3	1.3898	2.2310		2.2654	1.3760	2.1417	3.2629	1.0765	2.2140
N4	2.2187	1.3222	2.2654		1.3928	3.1821	2.1433	3.3243	2.1617
C5	2.2011	2.1735	1.3760	1.3928		3.1762	3.2241	2.2441	1.0771
H6	1.0048	2.1284	2.1417	3.1821	3.1762		2.5584	2.5619	4.2083
H7	2.1604	1.0782	3.2629	2.1433	3.2241	2.5584		4.2421	4.2062
H8	2.1675	3.2563	1.0765	3.3243	2.2441	2.5619	4.2421		2.7689
H9	3.2568	3.1944	2.2140	2.1617	1.0771	4.2083	4.2062	2.7689

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	110.743	N1	C2	H7	123.082
N1	C3	C5	105.466	N1	C3	H8	122.491
C2	N1	C3	107.653	C2	N1	H6	126.253
C2	N4	C5	106.331	C3	N1	H6	126.094
C3	C5	N4	109.807	C3	C5	H9	128.578
N4	C2	H7	126.175	N4	C5	H9	121.615
C5	C3	H8	132.043

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

using model chemistry: PBE1PBE/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	-0.727
2	C	0.232
3	C	0.080
4	N	-0.426
5	C	-0.108
6	H	0.357
7	H	0.204
8	H	0.202
9	H	0.184

	x	y	z	Total
	1.344	3.820	0.000	4.049
CHELPG
AIM
ESP

	x	y	z
x	6.896	-0.186	0.000
y	-0.186	6.659	0.000
z	0.000	0.000	2.372

<r²>	80.409
(<r²>)^1/2	8.967

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

using model chemistry: PBE1PBE/6-31G

States and conformations

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