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	hartrees
Energy at 0K	-226.148080
Energy at 298.15K	-226.154110
HF Energy	-225.828413
Nuclear repulsion energy	163.622979

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3672	3523	61.08
2	A'	3298	3165	0.85
3	A'	3272	3140	0.66
4	A'	3270	3137	3.19
5	A'	1555	1491	8.85
6	A'	1505	1444	19.30
7	A'	1436	1378	16.12
8	A'	1367	1311	6.36
9	A'	1287	1235	0.42
10	A'	1164	1117	4.85
11	A'	1149	1103	3.04
12	A'	1099	1054	17.04
13	A'	1078	1035	36.88
14	A'	946	907	1.49
15	A'	906	869	6.94
16	A"	889	853	3.68
17	A"	834	800	36.28
18	A"	755	724	38.18
19	A"	685	658	3.43
20	A"	651	625	11.92
21	A"	554	532	91.37

Atom	x (Å)	y (Å)
N1	0.000	1.103
C2	-1.088	0.284
C3	1.116	0.295
N4	-0.742	-0.978
C5	0.636	-0.984
H6	-0.010	2.106
H7	-2.094	0.664
H8	2.112	0.694
H9	1.195	-1.902

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3615	1.3777	2.2091	2.1819	1.0032	2.1394	2.1512	3.2337
C2	1.3615		2.2036	1.3081	2.1399	2.1173	1.0761	3.2259	3.1601
C3	1.3777	2.2036		2.2522	1.3663	2.1322	3.2313	1.0730	2.1985
N4	2.2091	1.3081	2.2522		1.3782	3.1697	2.1274	3.3077	2.1458
C5	2.1819	2.1399	1.3663	1.3782		3.1570	3.1895	2.2349	1.0744
H6	1.0032	2.1173	2.1322	3.1697	3.1570		2.5344	2.5484	4.1851
H7	2.1394	1.0761	3.2313	2.1274	3.1895	2.5344		4.2062	4.1717
H8	2.1512	3.2259	1.0730	3.3077	2.2349	2.5484	4.2062		2.7535
H9	3.2337	3.1601	2.1985	2.1458	1.0744	4.1851	4.1717	2.7535

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.665	N1	C2	H7	122.285
N1	C3	C5	105.340	N1	C3	H8	122.265
C2	N1	C3	107.115	C2	N1	H6	126.445
C2	N4	C5	105.585	C3	N1	H6	126.440
C3	C5	N4	110.295	C3	C5	H9	128.125
N4	C2	H7	126.049	N4	C5	H9	121.581
C5	C3	H8	132.395

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

using model chemistry: B2PLYP=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: B2PLYP=FULL/aug-cc-pVTZ

States and conformations

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