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	hartrees
Energy at 0K	-222.348897
Energy at 298.15K	-222.354761
HF Energy	-221.960220
Nuclear repulsion energy	153.743222

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3422	3322
2	A'	3418	3318
3	A'	3291	3195
4	A'	1625	1578
5	A'	1601	1554
6	A'	1520	1476
7	A'	1387	1346
8	A'	1330	1291
9	A'	1292	1254
10	A'	1025	995
11	A'	1005	975
12	A'	983	955
13	A'	875	849
14	A'	849	824
15	A"	3394	3295
16	A"	1214	1178
17	A"	1009	979
18	A"	892	866
19	A"	769	747
20	A"	531	516
21	A"	358	348

Atom	x (Å)	y (Å)	z (Å)
N1	-1.278	0.363	0.000
C2	0.000	1.181	0.000
N3	1.179	0.540	0.000
C4	0.763	-0.947	0.000
C5	-0.787	-0.889	0.000
H6	-0.078	2.290	0.000
H7	1.178	-1.450	0.908
H8	1.178	-1.450	-0.908
H9	-1.446	-1.782	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.5174	2.4635	2.4251	1.3439	2.2704	3.1843	3.1843	2.1511
C2	1.5174		1.3421	2.2609	2.2142	1.1115	3.0223	3.0223	3.2972
N3	2.4635	1.3421		1.5445	2.4308	2.1542	2.1876	2.1876	3.5053
C4	2.4251	2.2609	1.5445		1.5516	3.3444	1.1178	1.1178	2.3622
C5	1.3439	2.2142	2.4308	1.5516		3.2566	2.2364	2.2364	1.1103
H6	2.2704	1.1115	2.1542	3.3444	3.2566		4.0480	4.0480	4.2956
H7	3.1843	3.0223	2.1876	1.1178	2.2364	4.0480		1.8162	2.7969
H8	3.1843	3.0223	2.1876	1.1178	2.2364	4.0480	1.8162		2.7969
H9	2.1511	3.2972	3.5053	2.3622	1.1103	4.2956	2.7969	2.7969

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	118.842	N1	C2	H6	118.640
N1	C5	C4	113.574	N1	C5	H9	122.159
C2	N1	C5	101.231	C2	N3	C4	102.891
N3	C2	H6	122.517	N3	C4	C5	103.461
N3	C4	H7	109.468	N3	C4	H8	109.468
C4	C5	H9	124.267	C5	C4	H7	112.809
C5	C4	H8	112.809	H7	C4	H8	108.673

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

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

States and conformations

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