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	hartrees
Energy at 0K	-225.585600
Energy at 298.15K	-225.591502
HF Energy	-224.800258
Nuclear repulsion energy	159.758177

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3278	3109
2	A'	3259	3091
3	A'	3103	2943
4	A'	1651	1566
5	A'	1562	1482
6	A'	1468	1392
7	A'	1345	1276
8	A'	1329	1261
9	A'	1294	1227
10	A'	1038	985
11	A'	1003	951
12	A'	957	908
13	A'	877	832
14	A'	872	827
15	A"	3151	2989
16	A"	1176	1116
17	A"	1012	960
18	A"	943	894
19	A"	763	724
20	A"	553	525
21	A"	362	343

Atom	x (Å)	y (Å)	z (Å)
N1	-1.210	0.362	0.000
C2	0.000	1.141	0.000
N3	1.127	0.506	0.000
C4	0.736	-0.908	0.000
C5	-0.769	-0.859	0.000
H6	-0.071	2.221	0.000
H7	1.141	-1.413	0.883
H8	1.141	-1.413	-0.883
H9	-1.434	-1.714	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4394	2.3423	2.3244	1.2982	2.1804	3.0757	3.0757	2.0879
C2	1.4394		1.2936	2.1772	2.1423	1.0823	2.9330	2.9330	3.1947
N3	2.3423	1.2936		1.4678	2.3367	2.0914	2.1125	2.1125	3.3900
C4	2.3244	2.1772	1.4678		1.5059	3.2313	1.0945	1.0945	2.3152
C5	1.2982	2.1423	2.3367	1.5059		3.1577	2.1761	2.1761	1.0834
H6	2.1804	1.0823	2.0914	3.2313	3.1577		3.9307	3.9307	4.1642
H7	3.0757	2.9330	2.1125	1.0945	2.1761	3.9307		1.7654	2.7394
H8	3.0757	2.9330	2.1125	1.0945	2.1761	3.9307	1.7654		2.7394
H9	2.0879	3.1947	3.3900	2.3152	1.0834	4.1642	2.7394	2.7394

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.881	N1	C2	H6	119.016
N1	C5	C4	111.763	N1	C5	H9	122.227
C2	N1	C5	102.872	C2	N3	C4	103.903
N3	C2	H6	123.103	N3	C4	C5	103.581
N3	C4	H7	110.219	N3	C4	H8	110.219
C4	C5	H9	126.010	C5	C4	H7	112.653
C5	C4	H8	112.653	H7	C4	H8	107.508

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

using model chemistry: CCSD(T)/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: CCSD(T)/6-31G**

States and conformations

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