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	hartrees
Energy at 0K	-226.031002
Energy at 298.15K
HF Energy	-225.775764
Nuclear repulsion energy	162.519933

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3669	3530	60.50
2	A'	3305	3181	0.84
3	A'	3282	3158	0.79
4	A'	3277	3153	3.04
5	A'	1548	1489	7.77
6	A'	1497	1441	20.23
7	A'	1443	1389	14.67
8	A'	1366	1314	5.78
9	A'	1275	1227	0.34
10	A'	1164	1121	3.77
11	A'	1142	1099	3.51
12	A'	1094	1053	19.24
13	A'	1073	1033	35.53
14	A'	938	903	1.59
15	A'	900	866	6.60
16	A"	861	829	5.52
17	A"	814	783	40.81
18	A"	731	703	40.67
19	A"	678	653	2.70
20	A"	644	619	13.68
21	A"	543	523	86.14

Atom	x (Å)	y (Å)
N1	0.000	1.108
C2	-1.095	0.285
C3	1.123	0.303
N4	-0.744	-0.990
C5	0.638	-0.989
H6	-0.011	2.117
H7	-2.110	0.667
H8	2.127	0.709
H9	1.205	-1.913

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3692	1.3819	2.2257	2.1912	1.0093	2.1552	2.1642	3.2522
C2	1.3692		2.2179	1.3224	2.1504	2.1283	1.0842	3.2496	3.1812
C3	1.3819	2.2179		2.2710	1.3795	2.1397	3.2532	1.0831	2.2173
N4	2.2257	1.3224	2.2710		1.3820	3.1922	2.1466	3.3362	2.1567
C5	2.1912	2.1504	1.3795	1.3820		3.1727	3.2074	2.2583	1.0845
H6	1.0093	2.1283	2.1397	3.1922	3.1727		2.5510	2.5602	4.2095
H7	2.1552	1.0842	3.2532	2.1466	3.2074	2.5510		4.2369	4.2000
H8	2.1642	3.2496	1.0831	3.3362	2.2583	2.5602	4.2369		2.7795
H9	3.2522	3.1812	2.2173	2.1567	1.0845	4.2095	4.2000	2.7795

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.551	N1	C2	H7	122.488
N1	C3	C5	105.032	N1	C3	H8	122.336
C2	N1	C3	107.448	C2	N1	H6	126.291
C2	N4	C5	105.319	C3	N1	H6	126.262
C3	C5	N4	110.650	C3	C5	H9	127.873
N4	C2	H7	125.960	N4	C5	H9	121.477
C5	C3	H8	132.632

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

using model chemistry: B2PLYP=FULLultrafine/aug-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: B2PLYP=FULLultrafine/aug-cc-pVDZ

States and conformations

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