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	hartrees
Energy at 0K	-225.547107
Energy at 298.15K	-225.553028
HF Energy	-224.801098
Nuclear repulsion energy	160.445618

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3310	3093	11.88
2	A'	3292	3076	6.72
3	A'	3136	2931	0.58
4	A'	1638	1531	21.67
5	A'	1558	1455	4.44
6	A'	1458	1363	16.54
7	A'	1352	1264	20.10
8	A'	1334	1247	5.19
9	A'	1294	1209	6.45
10	A'	1061	991	50.64
11	A'	1021	954	6.47
12	A'	975	911	2.09
13	A'	882	824	11.03
14	A'	879	821	6.05
15	A"	3192	2983	0.63
16	A"	1180	1102	0.30
17	A"	1015	948	14.10
18	A"	956	894	0.18
19	A"	764	714	6.44
20	A"	563	526	19.98
21	A"	357	334	7.42

Atom	x (Å)	y (Å)	z (Å)
N1	-1.204	0.365	0.000
C2	0.000	1.136	0.000
N3	1.125	0.499	0.000
C4	0.729	-0.903	0.000
C5	-0.765	-0.856	0.000
H6	-0.067	2.213	0.000
H7	1.134	-1.407	0.880
H8	1.134	-1.407	-0.880
H9	-1.432	-1.706	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4299	2.3331	2.3115	1.2970	2.1705	3.0628	3.0628	2.0832
C2	1.4299		1.2926	2.1653	2.1333	1.0798	2.9201	2.9201	3.1823
N3	2.3331	1.2926		1.4577	2.3256	2.0879	2.0999	2.0999	3.3770
C4	2.3115	2.1653	1.4577		1.4942	3.2168	1.0919	1.0919	2.3050
C5	1.2970	2.1333	2.3256	1.4942		3.1476	2.1642	2.1642	1.0809
H6	2.1705	1.0798	2.0879	3.2168	3.1476		3.9149	3.9149	4.1505
H7	3.0628	2.9201	2.0999	1.0919	2.1642	3.9149		1.7594	2.7293
H8	3.0628	2.9201	2.0999	1.0919	2.1642	3.9149	1.7594		2.7293
H9	2.0832	3.1823	3.3770	2.3050	1.0809	4.1505	2.7293	2.7293

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.874	N1	C2	H6	119.073
N1	C5	C4	111.622	N1	C5	H9	122.079
C2	N1	C5	102.838	C2	N3	C4	103.706
N3	C2	H6	123.053	N3	C4	C5	103.960
N3	C4	H7	110.066	N3	C4	H8	110.066
C4	C5	H9	126.299	C5	C4	H7	112.699
C5	C4	H8	112.699	H7	C4	H8	107.345

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

using model chemistry: MP2=FULL/6-31G**

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: MP2=FULL/6-31G**

States and conformations

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