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	hartrees
Energy at 0K	-225.553145
Energy at 298.15K	-225.559097
HF Energy	-224.813577
Nuclear repulsion energy	159.732392

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3255	3114	12.42
2	A'	3233	3093	8.04
3	A'	3088	2954	3.51
4	A'	1704	1631	27.55
5	A'	1629	1559	7.65
6	A'	1422	1361	13.21
7	A'	1343	1284	20.02
8	A'	1330	1272	7.90
9	A'	1280	1224	3.57
10	A'	1053	1008	48.63
11	A'	1024	980	9.27
12	A'	962	920	1.76
13	A'	890	851	8.33
14	A'	882	844	9.59
15	A"	3137	3002	2.99
16	A"	1172	1122	0.50
17	A"	1013	970	16.19
18	A"	967	925	0.45
19	A"	769	736	5.63
20	A"	564	539	18.89
21	A"	368	352	5.55

Atom	x (Å)	y (Å)	z (Å)
N1	-1.211	0.355	0.000
C2	0.000	1.139	0.000
N3	1.123	0.510	0.000
C4	0.740	-0.903	0.000
C5	-0.769	-0.859	0.000
H6	-0.076	2.231	0.000
H7	1.152	-1.413	0.891
H8	1.152	-1.413	-0.891
H9	-1.440	-1.725	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4432	2.3396	2.3221	1.2916	2.1932	3.0830	3.0830	2.0923
C2	1.4432		1.2871	2.1727	2.1407	1.0944	2.9387	2.9387	3.2060
N3	2.3396	1.2871		1.4646	2.3352	2.0971	2.1201	2.1201	3.4010
C4	2.3221	2.1727	1.4646		1.5098	3.2390	1.1059	1.1059	2.3302
C5	1.2916	2.1407	2.3352	1.5098		3.1665	2.1887	2.1887	1.0961
H6	2.1932	1.0944	2.0971	3.2390	3.1665		3.9474	3.9474	4.1848
H7	3.0830	2.9387	2.1201	1.1059	2.1887	3.9474		1.7817	2.7586
H8	3.0830	2.9387	2.1201	1.1059	2.1887	3.9474	1.7817		2.7586
H9	2.0923	3.2060	3.4010	2.3302	1.0961	4.1848	2.7586	2.7586

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.822	N1	C2	H6	118.962
N1	C5	C4	111.739	N1	C5	H9	122.185
C2	N1	C5	102.889	C2	N3	C4	104.104
N3	C2	H6	123.217	N3	C4	C5	103.446
N3	C4	H7	110.354	N3	C4	H8	110.354
C4	C5	H9	126.076	C5	C4	H7	112.685
C5	C4	H8	112.685	H7	C4	H8	107.328

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

using model chemistry: CCD/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 (4H-Imidazole)

using model chemistry: CCD/cc-pVDZ

States and conformations

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