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	hartrees
Energy at 0K	-225.695794
Energy at 298.15K	-225.701795
HF Energy	-224.837910
Nuclear repulsion energy	163.410568

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3744	3547	73.36
2	A'	3329	3154	1.24
3	A'	3299	3126	1.04
4	A'	3298	3124	3.45
5	A'	1596	1512	14.48
6	A'	1545	1464	17.52
7	A'	1476	1398	22.10
8	A'	1394	1320	8.06
9	A'	1307	1238	0.49
10	A'	1174	1113	4.21
11	A'	1168	1107	4.48
12	A'	1121	1062	11.43
13	A'	1095	1037	37.07
14	A'	949	899	1.35
15	A'	912	864	7.92
16	A"	882	836	1.58
17	A"	857	812	25.37
18	A"	754	714	29.65
19	A"	688	652	3.83
20	A"	648	614	12.62
21	A"	508	481	94.20

Atom	x (Å)	y (Å)
N1	0.000	1.104
C2	-1.084	0.282
C3	1.118	0.297
N4	-0.746	-0.984
C5	0.636	-0.981
H6	-0.011	2.107
H7	-2.093	0.665
H8	2.114	0.704
H9	1.197	-1.901

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3609	1.3787	2.2179	2.1797	1.0031	2.1383	2.1520	3.2348
C2	1.3609		2.2024	1.3104	2.1338	2.1173	1.0786	3.2264	3.1572
C3	1.3787	2.2024		2.2626	1.3660	2.1333	3.2317	1.0760	2.2000
N4	2.2179	1.3104	2.2626		1.3825	3.1777	2.1287	3.3218	2.1485
C5	2.1797	2.1338	1.3660	1.3825		3.1550	3.1863	2.2412	1.0777
H6	1.0031	2.1173	2.1333	3.1777	3.1550		2.5323	2.5473	4.1864
H7	2.1383	1.0786	3.2317	2.1287	3.1863	2.5323		4.2073	4.1716
H8	2.1520	3.2264	1.0760	3.3218	2.2412	2.5473	4.2073		2.7618
H9	3.2348	3.1572	2.2000	2.1485	1.0777	4.1864	4.1716	2.7618

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	112.239	N1	C2	H7	122.034
N1	C3	C5	105.147	N1	C3	H8	122.004
C2	N1	C3	107.010	C2	N1	H6	126.524
C2	N4	C5	104.788	C3	N1	H6	126.466
C3	C5	N4	110.816	C3	C5	H9	127.989
N4	C2	H7	125.726	N4	C5	H9	121.195
C5	C3	H8	132.849

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

using model chemistry: QCISD/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

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