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	hartrees
Energy at 0K	-225.614350
Energy at 298.15K	-225.620339
HF Energy	-224.845733
Nuclear repulsion energy	162.175234

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3707	3576	73.11
2	A'	3310	3192	1.31
3	A'	3285	3168	0.58
4	A'	3281	3165	3.41
5	A'	1581	1524	9.21
6	A'	1528	1474	27.71
7	A'	1478	1426	18.79
8	A'	1385	1336	5.81
9	A'	1286	1240	0.38
10	A'	1168	1127	7.32
11	A'	1154	1113	1.95
12	A'	1107	1067	14.59
13	A'	1082	1044	35.66
14	A'	943	910	1.67
15	A'	906	874	5.50
16	A"	864	834	2.04
17	A"	831	802	39.17
18	A"	741	714	44.95
19	A"	677	653	2.55
20	A"	640	617	13.20
21	A"	520	502	88.35

Atom	x (Å)	y (Å)
N1	0.000	1.110
C2	-1.095	0.285
C3	1.126	0.304
N4	-0.749	-0.991
C5	0.640	-0.990
H6	-0.015	2.120
H7	-2.113	0.668
H8	2.135	0.708
H9	1.209	-1.918

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3710	1.3850	2.2311	2.1961	1.0096	2.1590	2.1721	3.2607
C2	1.3710		2.2204	1.3221	2.1530	2.1292	1.0882	3.2569	3.1874
C3	1.3850	2.2204		2.2783	1.3822	2.1446	3.2593	1.0870	2.2230
N4	2.2311	1.3221	2.2783		1.3890	3.1966	2.1482	3.3471	2.1663
C5	2.1961	2.1530	1.3822	1.3890		3.1784	3.2142	2.2626	1.0881
H6	1.0096	2.1292	2.1446	3.1966	3.1784		2.5518	2.5712	4.2191
H7	2.1590	1.0882	3.2593	2.1482	3.2142	2.5518		4.2479	4.2101
H8	2.1721	3.2569	1.0870	3.3471	2.2626	2.5712	4.2479		2.7844
H9	3.2607	3.1874	2.2230	2.1663	1.0881	4.2191	4.2101	2.7844

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.861	N1	C2	H7	122.361
N1	C3	C5	105.056	N1	C3	H8	122.512
C2	N1	C3	107.351	C2	N1	H6	126.192
C2	N4	C5	105.125	C3	N1	H6	126.457
C3	C5	N4	110.606	C3	C5	H9	127.888
N4	C2	H7	125.778	N4	C5	H9	121.505
C5	C3	H8	132.432

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

using model chemistry: CCD/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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All results from a given calculation for C3H4N2 (1H-Imidazole)

using model chemistry: CCD/aug-cc-pVDZ

States and conformations

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