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	hartrees
Energy at 0K	-225.592036
Energy at 298.15K	-225.598008
HF Energy	-224.833373
Nuclear repulsion energy	162.376975

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3709	3709	71.38
2	A'	3318	3318	1.43
3	A'	3290	3290	1.04
4	A'	3286	3286	5.29
5	A'	1594	1594	11.80
6	A'	1548	1548	18.73
7	A'	1488	1488	15.65
8	A'	1395	1395	7.07
9	A'	1292	1292	0.63
10	A'	1180	1180	6.97
11	A'	1158	1158	2.07
12	A'	1108	1108	16.07
13	A'	1087	1087	33.13
14	A'	943	943	1.88
15	A'	908	908	6.71
16	A"	871	871	2.00
17	A"	840	840	30.62
18	A"	740	740	34.59
19	A"	683	683	3.58
20	A"	645	645	12.04
21	A"	490	490	89.71

Atom	x (Å)	y (Å)
N1	0.000	1.110
C2	-1.090	0.282
C3	1.124	0.304
N4	-0.750	-0.993
C5	0.637	-0.987
H6	-0.015	2.121
H7	-2.109	0.667
H8	2.133	0.712
H9	1.209	-1.915

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3686	1.3834	2.2329	2.1921	1.0113	2.1551	2.1696	3.2576
C2	1.3686		2.2138	1.3196	2.1430	2.1305	1.0899	3.2508	3.1793
C3	1.3834	2.2138		2.2788	1.3800	2.1446	3.2536	1.0878	2.2204
N4	2.2329	1.3196	2.2788		1.3867	3.2000	2.1460	3.3486	2.1643
C5	2.1921	2.1430	1.3800	1.3867		3.1762	3.2062	2.2634	1.0895
H6	1.0113	2.1305	2.1446	3.2000	3.1762		2.5498	2.5687	4.2175
H7	2.1551	1.0899	3.2536	2.1460	3.2062	2.5498		4.2420	4.2042
H8	2.1696	3.2508	1.0878	3.3486	2.2634	2.5687	4.2420		2.7842
H9	3.2576	3.1793	2.2204	2.1643	1.0895	4.2175	4.2042	2.7842

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	112.310	N1	C2	H7	122.054
N1	C3	C5	104.985	N1	C3	H8	122.344
C2	N1	C3	107.110	C2	N1	H6	126.417
C2	N4	C5	104.691	C3	N1	H6	126.473
C3	C5	N4	110.904	C3	C5	H9	127.693
N4	C2	H7	125.636	N4	C5	H9	121.404
C5	C3	H8	132.671

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

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

States and conformations

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