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	hartrees
Energy at 0K	-225.665266
Energy at 298.15K	-225.671242
HF Energy	-224.819234
Nuclear repulsion energy	160.794067

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3275	3103	9.62
2	A'	3255	3083	5.60
3	A'	3109	2945	1.59
4	A'	1709	1619	31.77
5	A'	1632	1546	9.24
6	A'	1454	1377	12.54
7	A'	1357	1285	24.00
8	A'	1341	1271	7.20
9	A'	1300	1231	3.63
10	A'	1061	1005	54.56
11	A'	1028	974	8.22
12	A'	967	916	2.20
13	A'	894	847	5.81
14	A'	887	840	12.31
15	A"	3155	2988	0.95
16	A"	1193	1130	0.47
17	A"	1032	977	12.01
18	A"	987	935	0.88
19	A"	779	738	4.17
20	A"	570	539	21.13
21	A"	374	354	5.42

Atom	x (Å)	y (Å)	z (Å)
N1	-1.202	0.351	0.000
C2	0.000	1.134	0.000
N3	1.114	0.510	0.000
C4	0.737	-0.899	0.000
C5	-0.764	-0.854	0.000
H6	-0.080	2.213	0.000
H7	1.145	-1.403	0.882
H8	1.145	-1.403	-0.882
H9	-1.427	-1.712	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4348	2.3217	2.3072	1.2824	2.1743	3.0598	3.0598	2.0747
C2	1.4348		1.2770	2.1629	2.1303	1.0819	2.9198	2.9198	3.1833
N3	2.3217	1.2770		1.4589	2.3215	2.0799	2.1066	2.1066	3.3750
C4	2.3072	2.1629	1.4589		1.5018	3.2178	1.0943	1.0943	2.3110
C5	1.2824	2.1303	2.3215	1.5018		3.1429	2.1733	2.1733	1.0833
H6	2.1743	1.0819	2.0799	3.2178	3.1429		3.9184	3.9184	4.1493
H7	3.0598	2.9198	2.1066	1.0943	2.1733	3.9184		1.7632	2.7359
H8	3.0598	2.9198	2.1066	1.0943	2.1733	3.9184	1.7632		2.7359
H9	2.0747	3.1833	3.3750	2.3110	1.0833	4.1493	2.7359	2.7359

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.654	N1	C2	H6	118.856
N1	C5	C4	111.684	N1	C5	H9	122.336
C2	N1	C5	103.116	C2	N3	C4	104.278
N3	C2	H6	123.490	N3	C4	C5	103.268
N3	C4	H7	110.384	N3	C4	H8	110.384
C4	C5	H9	125.980	C5	C4	H7	112.733
C5	C4	H8	112.733	H7	C4	H8	107.346

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

using model chemistry: CCD/6-31G(2df,p)

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: CCD/6-31G(2df,p)

States and conformations

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