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	hartrees
Energy at 0K	-226.119976
Energy at 298.15K	-226.125962
HF Energy	-226.119976
Nuclear repulsion energy	163.583022

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3690	3495	72.89
2	A'	3313	3137	1.44
3	A'	3290	3115	2.79
4	A'	3285	3111	2.64
5	A'	1610	1525	15.62
6	A'	1551	1469	21.94
7	A'	1479	1401	18.79
8	A'	1412	1337	10.06
9	A'	1297	1228	0.72
10	A'	1200	1136	6.15
11	A'	1167	1105	2.40
12	A'	1121	1061	23.26
13	A'	1097	1039	30.96
14	A'	951	900	1.98
15	A'	910	861	7.02
16	A"	891	844	5.18
17	A"	828	784	25.34
18	A"	737	698	32.86
19	A"	689	652	3.89
20	A"	653	619	9.51
21	A"	527	499	114.52

Atom	x (Å)	y (Å)
N1	0.000	1.104
C2	-1.085	0.279
C3	1.117	0.299
N4	-0.743	-0.982
C5	0.634	-0.982
H6	-0.012	2.113
H7	-2.098	0.661
H8	2.118	0.702
H9	1.196	-1.906

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3632	1.3771	2.2153	2.1809	1.0088	2.1444	2.1555	3.2392
C2	1.3632		2.2019	1.3073	2.1324	2.1249	1.0827	3.2305	3.1587
C3	1.3771	2.2019		2.2583	1.3687	2.1369	3.2353	1.0791	2.2060
N4	2.2153	1.3073	2.2583		1.3772	3.1809	2.1304	3.3198	2.1474
C5	2.1809	2.1324	1.3687	1.3772		3.1620	3.1886	2.2444	1.0811
H6	1.0088	2.1249	2.1369	3.1809	3.1620		2.5418	2.5544	4.1966
H7	2.1444	1.0827	3.2353	2.1304	3.1886	2.5418		4.2160	4.1762
H8	2.1555	3.2305	1.0791	3.3198	2.2444	2.5544	4.2160		2.7663
H9	3.2392	3.1587	2.2060	2.1474	1.0811	4.1966	4.1762	2.7663

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	112.082	N1	C2	H7	122.083
N1	C3	C5	105.169	N1	C3	H8	122.228
C2	N1	C3	106.935	C2	N1	H6	126.584
C2	N4	C5	105.157	C3	N1	H6	126.481
C3	C5	N4	110.657	C3	C5	H9	128.067
N4	C2	H7	125.834	N4	C5	H9	121.276
C5	C3	H8	132.603

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

using model chemistry: M06-2X/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	-0.607
2	C	0.208
3	C	-0.001
4	N	-0.447
5	C	-0.057
6	H	0.364
7	H	0.185
8	H	0.187
9	H	0.168

	x	y	z	Total
	1.137	3.621	0.000	3.795
CHELPG
AIM
ESP

	x	y	z
x	6.916	-0.198	0.000
y	-0.198	6.681	0.000
z	0.000	0.000	2.588

<r²>	79.308
(<r²>)^1/2	8.906

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

using model chemistry: M06-2X/6-31G*

States and conformations

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