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	hartrees
Energy at 0K	-224.019277
Energy at 298.15K	-224.025137
HF Energy	-223.507236
Nuclear repulsion energy	156.853513

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3258	3116	8.63
2	A'	3222	3082	6.56
3	A'	3085	2951	0.88
4	A'	1578	1510	12.59
5	A'	1531	1464	8.84
6	A'	1490	1425	4.88
7	A'	1316	1258	10.94
8	A'	1307	1250	2.09
9	A'	1278	1222	9.38
10	A'	983	941	30.87
11	A'	929	889	5.30
12	A'	887	848	3.77
13	A'	828	792	11.54
14	A'	791	757	10.32
15	A"	3133	2997	1.57
16	A"	1191	1139	0.08
17	A"	1018	974	20.73
18	A"	947	906	0.19
19	A"	783	749	13.26
20	A"	567	542	18.99
21	A"	386	370	9.18

Atom	x (Å)	y (Å)	z (Å)
N1	1.150	0.563	0.000
C2	0.776	-0.891	0.000
N3	-0.492	-1.154	0.000
C4	-1.186	0.204	0.000
C5	0.000	1.177	0.000
H6	1.565	-1.630	0.000
H7	-1.811	0.284	0.898
H8	-1.811	0.284	-0.898
H9	-0.087	2.258	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.5004	2.3751	2.3634	1.3037	2.2318	3.1066	3.1066	2.0986
C2	1.5004		1.2951	2.2475	2.2088	1.0814	2.9805	2.9805	3.2649
N3	2.3751	1.2951		1.5259	2.3827	2.1113	2.1488	2.1488	3.4360
C4	2.3634	2.2475	1.5259		1.5343	3.3072	1.0969	1.0969	2.3293
C5	1.3037	2.2088	2.3827	1.5343		3.2143	2.2101	2.2101	1.0842
H6	2.2318	1.0814	2.1113	3.3072	3.2143		3.9842	3.9842	4.2248
H7	3.1066	2.9805	2.1488	1.0969	2.2101	3.9842		1.7959	2.7702
H8	3.1066	2.9805	2.1488	1.0969	2.2101	3.9842	1.7959		2.7702
H9	2.0986	3.2649	3.4360	2.3293	1.0842	4.2248	2.7702	2.7702

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	116.149	N1	C2	H6	118.744
N1	C5	C4	112.513	N1	C5	H9	122.749
C2	N1	C5	103.726	C2	N3	C4	105.345
N3	C2	H6	125.107	N3	C4	C5	102.267
N3	C4	H7	108.930	N3	C4	H8	108.930
C4	C5	H9	124.738	C5	C4	H7	113.219
C5	C4	H8	113.219	H7	C4	H8	109.886

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

using model chemistry: CCD/3-21G*

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: CCD/3-21G*

States and conformations

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