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	hartrees
Energy at 0K	-225.580661
Energy at 298.15K	-225.586622
HF Energy	-224.833091
Nuclear repulsion energy	162.259940

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3705	3510	71.13
2	A'	3312	3137	1.48
3	A'	3284	3111	1.01
4	A'	3280	3107	5.39
5	A'	1591	1508	11.66
6	A'	1545	1463	18.76
7	A'	1486	1407	15.78
8	A'	1393	1319	7.05
9	A'	1290	1222	0.61
10	A'	1178	1116	7.09
11	A'	1156	1095	2.04
12	A'	1106	1048	15.79
13	A'	1085	1028	33.23
14	A'	942	892	1.87
15	A'	907	859	6.69
16	A"	867	821	2.13
17	A"	837	793	31.06
18	A"	737	698	34.26
19	A"	681	645	3.66
20	A"	643	609	12.10
21	A"	485	459	89.37

Atom	x (Å)	y (Å)
N1	0.000	1.111
C2	-1.090	0.282
C3	1.125	0.304
N4	-0.750	-0.994
C5	0.638	-0.988
H6	-0.015	2.123
H7	-2.111	0.668
H8	2.135	0.712
H9	1.210	-1.916

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3696	1.3844	2.2346	2.1935	1.0119	2.1567	2.1715	3.2599
C2	1.3696		2.2154	1.3205	2.1443	2.1320	1.0909	3.2533	3.1815
C3	1.3844	2.2154		2.2807	1.3809	2.1462	3.2560	1.0888	2.2219
N4	2.2346	1.3205	2.2807		1.3878	3.2023	2.1475	3.3514	2.1660
C5	2.1935	2.1443	1.3809	1.3878		3.1783	3.2084	2.2650	1.0904
H6	1.0119	2.1320	2.1462	3.2023	3.1783		2.5516	2.5708	4.2204
H7	2.1567	1.0909	3.2560	2.1475	3.2084	2.5516		4.2454	4.2073
H8	2.1715	3.2533	1.0888	3.3514	2.2650	2.5708	4.2454		2.7861
H9	3.2599	3.1815	2.2219	2.1660	1.0904	4.2204	4.2073	2.7861

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	112.326	N1	C2	H7	122.049
N1	C3	C5	104.978	N1	C3	H8	122.354
C2	N1	C3	107.105	C2	N1	H6	126.420
C2	N4	C5	104.672	C3	N1	H6	126.475
C3	C5	N4	110.920	C3	C5	H9	127.686
N4	C2	H7	125.625	N4	C5	H9	121.395
C5	C3	H8	132.668

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

using model chemistry: CCSD/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: CCSD/cc-pVDZ

States and conformations

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