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	hartrees
Energy at 0K	-225.569677
Energy at 298.15K	-225.575643
HF Energy	-224.832332
Nuclear repulsion energy	162.267079

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3683	3500	75.68
2	A'	3331	3166	0.59
3	A'	3308	3143	0.79
4	A'	3300	3137	3.55
5	A'	1545	1469	5.64
6	A'	1523	1447	19.63
7	A'	1489	1416	11.95
8	A'	1381	1312	7.64
9	A'	1273	1210	0.85
10	A'	1200	1141	3.70
11	A'	1150	1093	2.52
12	A'	1103	1049	29.90
13	A'	1084	1030	17.95
14	A'	932	886	2.09
15	A'	895	851	7.19
16	A"	846	804	9.43
17	A"	789	749	43.65
18	A"	715	680	20.89
19	A"	685	651	0.00
20	A"	650	618	22.28
21	A"	533	507	75.65

Atom	x (Å)	y (Å)
N1	0.000	1.114
C2	-1.090	0.281
C3	1.122	0.309
N4	-0.747	-0.998
C5	0.637	-0.992
H6	-0.013	2.127
H7	-2.110	0.669
H8	2.131	0.719
H9	1.208	-1.919

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3714	1.3812	2.2398	2.1995	1.0135	2.1562	2.1668	3.2649
C2	1.3714		2.2124	1.3240	2.1451	2.1369	1.0909	3.2500	3.1818
C3	1.3812	2.2124		2.2809	1.3879	2.1439	3.2520	1.0885	2.2298
N4	2.2398	1.3240	2.2809		1.3843	3.2099	2.1522	3.3510	2.1619
C5	2.1995	2.1451	1.3879	1.3843		3.1857	3.2093	2.2709	1.0896
H6	1.0135	2.1369	2.1439	3.2099	3.1857		2.5540	2.5648	4.2268
H7	2.1562	1.0909	3.2520	2.1522	3.2093	2.5540		4.2405	4.2078
H8	2.1668	3.2500	1.0885	3.3510	2.2709	2.5648	4.2405		2.7949
H9	3.2649	3.1818	2.2298	2.1619	1.0896	4.2268	4.2078	2.7949

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	112.383	N1	C2	H7	121.837
N1	C3	C5	105.175	N1	C3	H8	122.208
C2	N1	C3	106.978	C2	N1	H6	126.627
C2	N4	C5	104.735	C3	N1	H6	126.395
C3	C5	N4	110.729	C3	C5	H9	127.903
N4	C2	H7	125.779	N4	C5	H9	121.368
C5	C3	H8	132.617

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

using model chemistry: MP2=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: MP2=FULL/cc-pVDZ

States and conformations

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