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	hartrees
Energy at 0K	-225.982831
Energy at 298.15K	-225.988755
HF Energy	-225.741058
Nuclear repulsion energy	163.046712

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3676	3486	53.13
2	A'	3324	3153	2.03
3	A'	3299	3129	1.71
4	A'	3295	3125	6.52
5	A'	1578	1497	11.94
6	A'	1530	1451	17.83
7	A'	1466	1390	18.03
8	A'	1391	1319	9.31
9	A'	1301	1234	0.62
10	A'	1178	1117	4.81
11	A'	1169	1109	2.45
12	A'	1117	1059	17.85
13	A'	1092	1036	33.76
14	A'	947	898	1.68
15	A'	908	861	8.12
16	A"	847	804	8.33
17	A"	798	757	34.00
18	A"	714	677	22.32
19	A"	685	650	3.13
20	A"	645	612	18.05
21	A"	504	478	99.73

Atom	x (Å)	y (Å)
N1	0.000	1.105
C2	-1.090	0.282
C3	1.120	0.301
N4	-0.743	-0.988
C5	0.636	-0.983
H6	-0.009	2.114
H7	-2.101	0.662
H8	2.119	0.707
H9	1.198	-1.905

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3659	1.3793	2.2216	2.1830	1.0089	2.1472	2.1557	3.2399
C2	1.3659		2.2102	1.3169	2.1396	2.1270	1.0803	3.2366	3.1650
C3	1.3793	2.2102		2.2656	1.3721	2.1366	3.2414	1.0781	2.2069
N4	2.2216	1.3169	2.2656		1.3786	3.1881	2.1375	3.3263	2.1466
C5	2.1830	2.1396	1.3721	1.3786		3.1637	3.1932	2.2487	1.0799
H6	1.0089	2.1270	2.1366	3.1881	3.1637		2.5460	2.5511	4.1965
H7	2.1472	1.0803	3.2414	2.1375	3.1932	2.5460		4.2198	4.1803
H8	2.1557	3.2366	1.0781	3.3263	2.2487	2.5511	4.2198		2.7696
H9	3.2399	3.1650	2.2069	2.1466	1.0799	4.1965	4.1803	2.7696

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.794	N1	C2	H7	122.318
N1	C3	C5	105.011	N1	C3	H8	122.147
C2	N1	C3	107.239	C2	N1	H6	126.530
C2	N4	C5	105.053	C3	N1	H6	126.230
C3	C5	N4	110.902	C3	C5	H9	127.926
N4	C2	H7	125.888	N4	C5	H9	121.172
C5	C3	H8	132.842

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

using model chemistry: B2PLYP=FULL/6-31G*

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: B2PLYP=FULL/6-31G*

States and conformations

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