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	hartrees
Energy at 0K	-223.946572
Energy at 298.15K	-223.952550
HF Energy	-223.510685
Nuclear repulsion energy	158.290785

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3349	3116	8.73
2	A'	3311	3081	5.53
3	A'	3167	2946	0.33
4	A'	1662	1546	23.43
5	A'	1594	1483	6.49
6	A'	1533	1427	12.30
7	A'	1356	1262	16.65
8	A'	1343	1249	1.72
9	A'	1317	1225	11.48
10	A'	1014	944	43.32
11	A'	968	900	4.15
12	A'	915	851	5.46
13	A'	867	807	13.22
14	A'	839	781	12.46
15	A"	3214	2991	0.88
16	A"	1227	1142	0.04
17	A"	1062	988	21.75
18	A"	1004	935	0.01
19	A"	813	756	10.85
20	A"	591	550	24.06
21	A"	397	370	10.33

Atom	x (Å)	y (Å)	z (Å)
N1	1.136	0.555	0.000
C2	0.772	-0.882	0.000
N3	-0.484	-1.142	0.000
C4	-1.177	0.199	0.000
C5	0.000	1.169	0.000
H6	1.557	-1.615	0.000
H7	-1.799	0.283	0.892
H8	-1.799	0.283	-0.892
H9	-0.086	2.243	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4827	2.3462	2.3403	1.2908	2.2113	3.0794	3.0794	2.0831
C2	1.4827		1.2823	2.2286	2.1913	1.0742	2.9600	2.9600	3.2403
N3	2.3462	1.2823		1.5097	2.3614	2.0946	2.1344	2.1344	3.4084
C4	2.3403	2.2286	1.5097		1.5257	3.2811	1.0903	1.0903	2.3173
C5	1.2908	2.1913	2.3614	1.5257		3.1900	2.1950	2.1950	1.0772
H6	2.2113	1.0742	2.0946	3.2811	3.1900		3.9572	3.9572	4.1932
H7	3.0794	2.9600	2.1344	1.0903	2.1950	3.9572		1.7830	2.7519
H8	3.0794	2.9600	2.1344	1.0903	2.1950	3.9572	1.7830		2.7519
H9	2.0831	3.2403	3.4084	2.3173	1.0772	4.1932	2.7519	2.7519

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	115.919	N1	C2	H6	118.858
N1	C5	C4	112.122	N1	C5	H9	122.954
C2	N1	C5	104.178	C2	N3	C4	105.633
N3	C2	H6	125.223	N3	C4	C5	102.147
N3	C4	H7	109.300	N3	C4	H8	109.300
C4	C5	H9	124.924	C5	C4	H7	113.029
C5	C4	H8	113.029	H7	C4	H8	109.712

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

using model chemistry: CID/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: CID/3-21G*

States and conformations

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