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	hartrees
Energy at 0K	-225.496617
Energy at 298.15K	-225.502706
HF Energy	-224.859811
Nuclear repulsion energy	164.244337

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3837	3550	69.82
2	A'	3386	3133	2.89
3	A'	3358	3108	0.66
4	A'	3356	3105	8.23
5	A'	1659	1535	18.27
6	A'	1597	1478	22.65
7	A'	1535	1420	20.31
8	A'	1445	1337	8.43
9	A'	1346	1246	0.61
10	A'	1217	1126	6.86
11	A'	1207	1117	1.14
12	A'	1152	1066	18.94
13	A'	1128	1044	45.68
14	A'	985	911	2.23
15	A'	948	877	7.17
16	A"	907	839	0.41
17	A"	885	819	35.23
18	A"	768	711	49.02
19	A"	707	654	8.97
20	A"	668	618	13.27
21	A"	527	488	117.13

Atom	x (Å)	y (Å)
N1	0.000	1.101
C2	-1.079	0.279
C3	1.113	0.296
N4	-0.743	-0.977
C5	0.632	-0.978
H6	-0.011	2.099
H7	-2.087	0.657
H8	2.110	0.693
H9	1.189	-1.898

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3566	1.3740	2.2064	2.1732	0.9978	2.1338	2.1494	3.2259
C2	1.3566		2.1924	1.2998	2.1237	2.1100	1.0764	3.2164	3.1439
C3	1.3740	2.1924		2.2501	1.3613	2.1250	3.2206	1.0737	2.1946
N4	2.2064	1.2998	2.2501		1.3753	3.1611	2.1154	3.3060	2.1405
C5	2.1732	2.1237	1.3613	1.3753		3.1434	3.1732	2.2311	1.0751
H6	0.9978	2.1100	2.1250	3.1611	3.1434		2.5275	2.5449	4.1729
H7	2.1338	1.0764	3.2206	2.1154	3.1732	2.5275		4.1977	4.1546
H8	2.1494	3.2164	1.0737	3.3060	2.2311	2.5449	4.1977		2.7499
H9	3.2259	3.1439	2.1946	2.1405	1.0751	4.1729	4.1546	2.7499

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	112.301	N1	C2	H7	122.150
N1	C3	C5	105.212	N1	C3	H8	122.370
C2	N1	C3	106.815	C2	N1	H6	126.652
C2	N4	C5	105.060	C3	N1	H6	126.533
C3	C5	N4	110.612	C3	C5	H9	128.130
N4	C2	H7	125.549	N4	C5	H9	121.259
C5	C3	H8	132.419

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

using model chemistry: CISD/6-311G*

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: CISD/6-311G*

States and conformations

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