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	hartrees
Energy at 0K	-224.615294
Energy at 298.15K	-224.621162
HF Energy	-224.444497
Nuclear repulsion energy	157.688398

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3297	3138	8.08
2	A'	3261	3104	4.86
3	A'	3111	2961	0.02
4	A'	1546	1472	21.00
5	A'	1505	1433	15.09
6	A'	1446	1376	5.78
7	A'	1309	1246	12.65
8	A'	1300	1238	4.97
9	A'	1254	1194	14.14
10	A'	980	933	40.69
11	A'	932	887	3.65
12	A'	893	850	5.07
13	A'	832	792	9.73
14	A'	794	756	16.13
15	A"	3158	3006	0.27
16	A"	1187	1130	0.05
17	A"	1014	965	20.69
18	A"	966	919	0.02
19	A"	777	739	13.24
20	A"	573	545	19.17
21	A"	382	363	11.67

Atom	x (Å)	y (Å)	z (Å)
N1	1.134	0.536	0.000
C2	0.780	-0.886	0.000
N3	-0.490	-1.130	0.000
C4	-1.175	0.199	0.000
C5	0.000	1.176	0.000
H6	1.558	-1.632	0.000
H7	-1.810	0.303	0.885
H8	-1.810	0.303	-0.885
H9	-0.080	2.253	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4654	2.3263	2.3330	1.3017	2.2088	3.0826	3.0826	2.1023
C2	1.4654		1.2930	2.2358	2.2043	1.0776	2.9841	2.9841	3.2543
N3	2.3263	1.2930		1.4953	2.3572	2.1083	2.1401	2.1401	3.4074
C4	2.3330	2.2358	1.4953		1.5278	3.2893	1.0943	1.0943	2.3272
C5	1.3017	2.2043	2.3572	1.5278		3.2106	2.1955	2.1955	1.0799
H6	2.2088	1.0776	2.1083	3.2893	3.2106		3.9836	3.9836	4.2155
H7	3.0826	2.9841	2.1401	1.0943	2.1955	3.9836		1.7703	2.7525
H8	3.0826	2.9841	2.1401	1.0943	2.1955	3.9836	1.7703		2.7525
H9	2.1023	3.2543	3.4074	2.3272	1.0799	4.2155	2.7525	2.7525

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	114.845	N1	C2	H6	119.815
N1	C5	C4	110.833	N1	C5	H9	123.682
C2	N1	C5	105.464	C2	N3	C4	106.391
N3	C2	H6	125.341	N3	C4	C5	102.467
N3	C4	H7	110.512	N3	C4	H8	110.512
C4	C5	H9	125.484	C5	C4	H7	112.669
C5	C4	H8	112.669	H7	C4	H8	107.969

All results from a given calculation for C₃H₄N₂ (4H-Imidazole)

using model chemistry: B2PLYP=FULL/3-21G

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 (4H-Imidazole)

using model chemistry: B2PLYP=FULL/3-21G

States and conformations

All results from a given calculation for C₃H₄N₂ (4H-Imidazole)