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	hartrees
Energy at 0K	-222.976381
Energy at 298.15K	-222.982006
HF Energy	-222.865753
Nuclear repulsion energy	155.086816

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3499	3499	4.02
2	A'	3493	3493	11.11
3	A'	3361	3361	6.50
4	A'	1652	1652	8.64
5	A'	1609	1609	5.34
6	A'	1550	1550	2.20
7	A'	1379	1379	3.78
8	A'	1350	1350	19.18
9	A'	1308	1308	0.31
10	A'	1029	1029	13.58
11	A'	1012	1012	5.24
12	A'	991	991	7.35
13	A'	882	882	5.73
14	A'	860	860	2.37
15	A"	3467	3467	1.98
16	A"	1222	1222	0.63
17	A"	1025	1025	4.21
18	A"	935	935	0.20
19	A"	789	789	7.91
20	A"	552	552	8.17
21	A"	371	371	6.96

Atom	x (Å)	y (Å)	z (Å)
N1	-1.267	0.357	0.000
C2	0.000	1.171	0.000
N3	1.169	0.539	0.000
C4	0.757	-0.937	0.000
C5	-0.780	-0.883	0.000
H6	-0.083	2.269	0.000
H7	1.170	-1.436	0.899
H8	1.170	-1.436	-0.899
H9	-1.433	-1.769	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.5057	2.4426	2.4015	1.3317	2.2496	3.1553	3.1553	2.1322
C2	1.5057		1.3288	2.2393	2.1969	1.1018	2.9947	2.9947	3.2706
N3	2.4426	1.3288		1.5326	2.4129	2.1355	2.1695	2.1695	3.4787
C4	2.4015	2.2393	1.5326		1.5379	3.3144	1.1077	1.1077	2.3429
C5	1.3317	2.1969	2.4129	1.5379		3.2287	2.2171	2.2171	1.1008
H6	2.2496	1.1018	2.1355	3.3144	3.2287		4.0128	4.0128	4.2584
H7	3.1553	2.9947	2.1695	1.1077	2.2171	4.0128		1.7975	2.7742
H8	3.1553	2.9947	2.1695	1.1077	2.2171	4.0128	1.7975		2.7742
H9	2.1322	3.2706	3.4787	2.3429	1.1008	4.2584	2.7742	2.7742

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	118.895	N1	C2	H6	118.432
N1	C5	C4	113.436	N1	C5	H9	122.174
C2	N1	C5	101.302	C2	N3	C4	102.767
N3	C2	H6	122.673	N3	C4	C5	103.600
N3	C4	H7	109.457	N3	C4	H8	109.457
C4	C5	H9	124.390	C5	C4	H7	112.861
C5	C4	H8	112.861	H7	C4	H8	108.464

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

using model chemistry: B2PLYP=FULL/STO-3G

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: B2PLYP=FULL/STO-3G

States and conformations

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