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	hartrees
Energy at 0K	-226.163827
Energy at 298.15K	-226.169875
HF Energy	-226.163827
Nuclear repulsion energy	163.330871

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3690	3690	81.81
2	A'	3290	3290	0.78
3	A'	3268	3268	2.32
4	A'	3262	3262	1.11
5	A'	1587	1587	11.34
6	A'	1528	1528	21.78
7	A'	1466	1466	13.78
8	A'	1394	1394	6.56
9	A'	1280	1280	0.61
10	A'	1192	1192	4.76
11	A'	1149	1149	3.69
12	A'	1106	1106	26.19
13	A'	1084	1084	31.11
14	A'	946	946	1.86
15	A'	906	906	6.11
16	A"	895	895	5.19
17	A"	841	841	31.26
18	A"	744	744	47.03
19	A"	685	685	3.62
20	A"	653	653	10.28
21	A"	569	569	93.71

Atom	x (Å)	y (Å)
N1	0.000	1.102
C2	-1.089	0.282
C3	1.117	0.301
N4	-0.741	-0.983
C5	0.634	-0.984
H6	-0.013	2.110
H7	-2.103	0.664
H8	2.121	0.705
H9	1.202	-1.907

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3625	1.3747	2.2127	2.1799	1.0080	2.1484	2.1579	3.2400
C2	1.3625		2.2058	1.3126	2.1380	2.1204	1.0839	3.2373	3.1684
C3	1.3747	2.2058		2.2583	1.3725	2.1331	3.2408	1.0820	2.2095
N4	2.2127	1.3126	2.2583		1.3747	3.1774	2.1375	3.3223	2.1508
C5	2.1799	2.1380	1.3725	1.3747		3.1606	3.1949	2.2499	1.0838
H6	1.0080	2.1204	2.1331	3.1774	3.1606		2.5417	2.5552	4.1966
H7	2.1484	1.0839	3.2408	2.1375	3.1949	2.5417		4.2245	4.1870
H8	2.1579	3.2373	1.0820	3.3223	2.2499	2.5552	4.2245		2.7688
H9	3.2400	3.1684	2.2095	2.1508	1.0838	4.1966	4.1870	2.7688

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.599	N1	C2	H7	122.439
N1	C3	C5	105.033	N1	C3	H8	122.447
C2	N1	C3	107.388	C2	N1	H6	126.225
C2	N4	C5	105.398	C3	N1	H6	126.387
C3	C5	N4	110.582	C3	C5	H9	127.813
N4	C2	H7	125.962	N4	C5	H9	121.605
C5	C3	H8	132.520

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

using model chemistry: M06-2X/aug-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	-0.077
2	C	0.505
3	C	0.739
4	N	-0.368
5	C	0.433
6	H	-0.160
7	H	-0.284
8	H	-0.413
9	H	-0.375

	x	y	z	Total
	1.135	3.582	0.000	3.758
CHELPG
AIM
ESP

	x	y	z
x	8.356	-0.094	0.000
y	-0.094	8.001	0.000
z	0.000	0.000	4.924

<r²>	80.030
(<r²>)^1/2	8.946

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

using model chemistry: M06-2X/aug-cc-pVDZ

States and conformations

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