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	hartrees
Energy at 0K	-222.286683
Energy at 298.15K	-222.292322
HF Energy	-221.979016
Nuclear repulsion energy	158.533302

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3859	3431	63.66
2	A'	3586	3188	7.00
3	A'	3559	3163	8.25
4	A'	3558	3162	8.85
5	A'	1634	1452	11.97
6	A'	1599	1422	9.73
7	A'	1577	1402	20.03
8	A'	1420	1262	13.97
9	A'	1294	1150	1.56
10	A'	1201	1068	2.76
11	A'	1184	1053	14.76
12	A'	1149	1022	4.67
13	A'	1106	983	3.22
14	A'	959	852	1.00
15	A'	922	819	2.77
16	A"	918	816	0.58
17	A"	825	733	12.71
18	A"	794	706	7.68
19	A"	670	596	3.12
20	A"	659	586	9.59
21	A"	436	388	78.39

Atom	x (Å)	y (Å)
N1	0.000	1.137
C2	-1.119	0.286
C3	1.145	0.312
N4	-0.774	-1.041
C5	0.666	-0.991
H6	-0.009	2.179
H7	-2.142	0.686
H8	2.156	0.733
H9	1.257	-1.914

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.4053	1.4108	2.3107	2.2293	1.0425	2.1885	2.1931	3.2995
C2	1.4053		2.2632	1.3706	2.1942	2.1947	1.0986	3.3046	3.2378
C3	1.4108	2.2632		2.3470	1.3876	2.1947	3.3074	1.0955	2.2285
N4	2.3107	1.3706	2.3470		1.4405	3.3094	2.2029	3.4245	2.2108
C5	2.2293	2.1942	1.3876	1.4405		3.2409	3.2702	2.2784	1.0962
H6	1.0425	2.1947	2.1947	3.3094	3.2409		2.6037	2.6028	4.2843
H7	2.1885	1.0986	3.3074	2.2029	3.2702	2.6037		4.2976	4.2793
H8	2.1931	3.3046	1.0955	3.4245	2.2784	2.6028	4.2976		2.7953
H9	3.2995	3.2378	2.2285	2.2108	1.0962	4.2843	4.2793	2.7953

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	112.684	N1	C2	H7	121.381
N1	C3	C5	105.612	N1	C3	H8	121.593
C2	N1	C3	106.959	C2	N1	H6	126.789
C2	N4	C5	102.591	C3	N1	H6	126.252
C3	C5	N4	112.154	C3	C5	H9	127.183
N4	C2	H7	125.935	N4	C5	H9	120.663
C5	C3	H8	132.795

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

using model chemistry: MP2=FULL/STO-3G

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/STO-3G

States and conformations

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