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	hartrees
Energy at 0K	-225.553378
Energy at 298.15K	-225.559266
HF Energy	-224.792957
Nuclear repulsion energy	159.616823

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3236	3113
2	A'	3214	3092
3	A'	3062	2946
4	A'	1647	1585
5	A'	1559	1500
6	A'	1465	1409
7	A'	1337	1286
8	A'	1325	1275
9	A'	1290	1241
10	A'	1037	998
11	A'	1003	965
12	A'	960	923
13	A'	878	845
14	A'	873	840
15	A"	3105	2987
16	A"	1174	1129
17	A"	1009	971
18	A"	934	899
19	A"	760	731
20	A"	554	533
21	A"	365	352

Atom	x (Å)	y (Å)	z (Å)
N1	-1.211	0.362	0.000
C2	0.000	1.142	0.000
N3	1.127	0.506	0.000
C4	0.736	-0.909	0.000
C5	-0.769	-0.859	0.000
H6	-0.071	2.228	0.000
H7	1.146	-1.415	0.887
H8	1.146	-1.415	-0.887
H9	-1.441	-1.717	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4397	2.3422	2.3247	1.2988	2.1862	3.0824	3.0824	2.0921
C2	1.4397		1.2940	2.1783	2.1431	1.0885	2.9391	2.9391	3.2011
N3	2.3422	1.2940		1.4679	2.3362	2.0974	2.1163	2.1163	3.3965
C4	2.3247	2.1783	1.4679		1.5054	3.2385	1.1007	1.1007	2.3219
C5	1.2988	2.1431	2.3362	1.5054		3.1647	2.1824	2.1824	1.0899
H6	2.1862	1.0885	2.0974	3.2385	3.1647		3.9420	3.9420	4.1760
H7	3.0824	2.9391	2.1163	1.1007	2.1824	3.9420		1.7738	2.7512
H8	3.0824	2.9391	2.1163	1.1007	2.1824	3.9420	1.7738		2.7512
H9	2.0921	3.2011	3.3965	2.3219	1.0899	4.1760	2.7512	2.7512

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.818	N1	C2	H6	119.048
N1	C5	C4	111.784	N1	C5	H9	122.041
C2	N1	C5	102.877	C2	N3	C4	103.953
N3	C2	H6	123.134	N3	C4	C5	103.568
N3	C4	H7	110.140	N3	C4	H8	110.140
C4	C5	H9	126.175	C5	C4	H7	112.809
C5	C4	H8	112.809	H7	C4	H8	107.366

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)