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	hartrees
Energy at 0K	-225.403401
Energy at 298.15K	-225.409455
HF Energy	-224.797188
Nuclear repulsion energy	161.519775

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3357	3100	13.94
2	A'	3333	3078	8.58
3	A'	3176	2934	2.27
4	A'	1792	1656	47.33
5	A'	1704	1574	17.91
6	A'	1520	1404	12.97
7	A'	1409	1302	29.06
8	A'	1396	1289	10.45
9	A'	1354	1250	3.91
10	A'	1103	1019	63.88
11	A'	1068	986	13.09
12	A'	1001	925	1.67
13	A'	927	856	3.85
14	A'	916	846	13.91
15	A"	3220	2974	2.88
16	A"	1235	1141	0.24
17	A"	1078	996	13.64
18	A"	1022	944	0.29
19	A"	809	747	4.61
20	A"	589	544	28.07
21	A"	385	356	6.32

Atom	x (Å)	y (Å)	z (Å)
N1	-1.194	0.351	0.000
C2	0.000	1.130	0.000
N3	1.107	0.506	0.000
C4	0.734	-0.897	0.000
C5	-0.762	-0.850	0.000
H6	-0.077	2.207	0.000
H7	1.139	-1.400	0.879
H8	1.139	-1.400	-0.879
H9	-1.424	-1.704	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4263	2.3070	2.2966	1.2765	2.1662	3.0469	3.0469	2.0676
C2	1.4263		1.2712	2.1555	2.1216	1.0791	2.9109	2.9109	3.1718
N3	2.3070	1.2712		1.4514	2.3091	2.0724	2.0995	2.0995	3.3602
C4	2.2966	2.1555	1.4514		1.4962	3.2073	1.0912	1.0912	2.3038
C5	1.2765	2.1216	2.3091	1.4962		3.1323	2.1650	2.1650	1.0807
H6	2.1662	1.0791	2.0724	3.2073	3.1323		3.9065	3.9065	4.1360
H7	3.0469	2.9109	2.0995	1.0912	2.1650	3.9065		1.7585	2.7261
H8	3.0469	2.9109	2.0995	1.0912	2.1650	3.9065	1.7585		2.7261
H9	2.0676	3.1718	3.3602	2.3038	1.0807	4.1360	2.7261	2.7261

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.466	N1	C2	H6	119.028
N1	C5	C4	111.605	N1	C5	H9	122.392
C2	N1	C5	103.301	C2	N3	C4	104.500
N3	C2	H6	123.507	N3	C4	C5	103.128
N3	C4	H7	110.525	N3	C4	H8	110.525
C4	C5	H9	126.003	C5	C4	H7	112.655
C5	C4	H8	112.655	H7	C4	H8	107.369

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

using model chemistry: CID/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: CID/6-31G*

States and conformations

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