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	hartrees
Energy at 0K	-224.053519
Energy at 298.15K	-224.059517
HF Energy	-223.544015
Nuclear repulsion energy	160.399551

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3595	3455	59.09
2	A'	3283	3155	1.94
3	A'	3260	3133	2.68
4	A'	3256	3129	1.81
5	A'	1536	1476	20.60
6	A'	1469	1412	7.24
7	A'	1408	1353	16.67
8	A'	1323	1272	8.57
9	A'	1276	1227	6.62
10	A'	1162	1117	1.63
11	A'	1081	1039	3.93
12	A'	1066	1024	38.64
13	A'	1026	986	9.97
14	A'	957	920	2.27
15	A'	913	878	9.86
16	A"	869	835	0.88
17	A"	844	811	24.71
18	A"	753	723	39.42
19	A"	675	648	9.05
20	A"	643	618	17.80
21	A"	603	579	154.45

Atom	x (Å)	y (Å)
N1	0.000	1.121
C2	-1.118	0.296
C3	1.139	0.291
N4	-0.756	-0.985
C5	0.657	-1.006
H6	0.000	2.133
H7	-2.131	0.677
H8	2.145	0.685
H9	1.217	-1.930

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3899	1.4091	2.2375	2.2263	1.0117	2.1771	2.1885	3.2851
C2	1.3899		2.2572	1.3309	2.2017	2.1506	1.0820	3.2861	3.2265
C3	1.4091	2.2572		2.2844	1.3837	2.1653	3.2926	1.0801	2.2228
N4	2.2375	1.3309	2.2844		1.4134	3.2079	2.1566	3.3469	2.1881
C5	2.2263	2.2017	1.3837	1.4134		3.2068	3.2567	2.2520	1.0806
H6	1.0117	2.1506	2.1653	3.2079	3.2068		2.5812	2.5876	4.2414
H7	2.1771	1.0820	3.2926	2.1566	3.2567	2.5812		4.2758	4.2434
H8	2.1885	3.2861	1.0801	3.3469	2.2520	2.5876	4.2758		2.7747
H9	3.2851	3.2265	2.2228	2.1881	1.0806	4.2414	4.2434	2.7747

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	110.625	N1	C2	H7	122.980
N1	C3	C5	105.716	N1	C3	H8	122.537
C2	N1	C3	107.494	C2	N1	H6	126.422
C2	N4	C5	106.658	C3	N1	H6	126.084
C3	C5	N4	109.507	C3	C5	H9	128.421
N4	C2	H7	126.396	N4	C5	H9	122.072
C5	C3	H8	131.747

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

using model chemistry: QCISD/3-21G*

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: QCISD/3-21G*

States and conformations

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