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	hartrees
Energy at 0K	-225.893227
Energy at 298.15K	-225.899356
HF Energy	-224.899408
Nuclear repulsion energy	164.342071

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3760	3760	81.23
2	A'	3343	3343	0.92
3	A'	3312	3312	0.60
4	A'	3309	3309	2.79
5	A'	1610	1610	11.80
6	A'	1557	1557	24.34
7	A'	1483	1483	19.25
8	A'	1405	1405	6.50
9	A'	1311	1311	0.39
10	A'	1191	1191	7.89
11	A'	1170	1170	2.36
12	A'	1121	1121	16.30
13	A'	1100	1100	35.56
14	A'	965	965	1.65
15	A'	925	925	5.84
16	A"	928	928	1.29
17	A"	888	888	31.50
18	A"	806	806	38.66
19	A"	697	697	3.81
20	A"	663	663	13.64
21	A"	583	583	99.15

Atom	x (Å)	y (Å)
N1	0.000	1.097
C2	-1.081	0.281
C3	1.111	0.297
N4	-0.739	-0.976
C5	0.633	-0.978
H6	-0.014	2.094
H7	-2.084	0.658
H8	2.105	0.692
H9	1.194	-1.889

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3546	1.3692	2.2013	2.1697	0.9972	2.1297	2.1433	3.2164
C2	1.3546		2.1923	1.3031	2.1267	2.1038	1.0712	3.2121	3.1444
C3	1.3692	2.1923		2.2459	1.3620	2.1205	3.2153	1.0691	2.1879
N4	2.2013	1.3031	2.2459		1.3717	3.1550	2.1164	3.2968	2.1378
C5	2.1697	2.1267	1.3620	1.3717		3.1398	3.1712	2.2262	1.0702
H6	0.9972	2.1038	2.1205	3.1550	3.1398		2.5192	2.5409	4.1628
H7	2.1297	1.0712	3.2153	2.1164	3.1712	2.5192		4.1886	4.1513
H8	2.1433	3.2121	1.0691	3.2968	2.2262	2.5409	4.1886		2.7371
H9	3.2164	3.1444	2.1879	2.1378	1.0702	4.1628	4.1513	2.7371

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.827	N1	C2	H7	122.357
N1	C3	C5	105.196	N1	C3	H8	122.561
C2	N1	C3	107.191	C2	N1	H6	126.229
C2	N4	C5	105.299	C3	N1	H6	126.579
C3	C5	N4	110.486	C3	C5	H9	127.796
N4	C2	H7	125.816	N4	C5	H9	121.717
C5	C3	H8	132.243

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

using model chemistry: MP3=FULL/aug-cc-pVTZ

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: MP3=FULL/aug-cc-pVTZ

States and conformations

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