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	hartrees
Energy at 0K	-225.999217
Energy at 298.15K	-226.005170
HF Energy	-225.750237
Nuclear repulsion energy	163.113179

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3708	3708	56.85
2	A'	3330	3330	1.68
3	A'	3302	3302	0.75
4	A'	3298	3298	6.67
5	A'	1578	1578	11.21
6	A'	1531	1531	18.48
7	A'	1466	1466	17.65
8	A'	1391	1391	9.01
9	A'	1301	1301	0.62
10	A'	1178	1178	4.82
11	A'	1166	1166	2.56
12	A'	1114	1114	17.32
13	A'	1092	1092	33.37
14	A'	945	945	1.64
15	A'	907	907	7.88
16	A"	856	856	6.71
17	A"	806	806	31.69
18	A"	722	722	22.91
19	A"	684	684	2.12
20	A"	645	645	18.03
21	A"	515	515	95.33

Atom	x (Å)	y (Å)
N1	0.000	1.105
C2	-1.090	0.282
C3	1.120	0.301
N4	-0.743	-0.988
C5	0.635	-0.983
H6	-0.010	2.111
H7	-2.099	0.662
H8	2.117	0.706
H9	1.199	-1.901

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3658	1.3787	2.2215	2.1825	1.0062	2.1450	2.1543	3.2370
C2	1.3658		2.2097	1.3168	2.1391	2.1243	1.0783	3.2345	3.1634
C3	1.3787	2.2097		2.2653	1.3720	2.1341	3.2388	1.0760	2.2037
N4	2.2215	1.3168	2.2653		1.3784	3.1852	2.1362	3.3238	2.1462
C5	2.1825	2.1391	1.3720	1.3784		3.1607	3.1910	2.2460	1.0779
H6	1.0062	2.1243	2.1341	3.1852	3.1607		2.5421	2.5496	4.1910
H7	2.1450	1.0783	3.2388	2.1362	3.1910	2.5421		4.2159	4.1774
H8	2.1543	3.2345	1.0760	3.3238	2.2460	2.5496	4.2159		2.7636
H9	3.2370	3.1634	2.2037	2.1462	1.0779	4.1910	4.1774	2.7636

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.795	N1	C2	H7	122.270
N1	C3	C5	105.018	N1	C3	H8	122.226
C2	N1	C3	107.242	C2	N1	H6	126.496
C2	N4	C5	105.040	C3	N1	H6	126.262
C3	C5	N4	110.905	C3	C5	H9	127.786
N4	C2	H7	125.935	N4	C5	H9	121.309
C5	C3	H8	132.755

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

using model chemistry: B2PLYP=FULL/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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All results from a given calculation for C3H4N2 (1H-Imidazole)

using model chemistry: B2PLYP=FULL/6-31G**

States and conformations

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