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	hartrees
Energy at 0K	-222.981351
Energy at 298.15K	-222.987045
HF Energy	-222.981351
Nuclear repulsion energy	164.025948

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3524	3109	15.74
2	A₁	3361	2965	34.54
3	A₁	1810	1596	8.45
4	A₁	1530	1350	16.03
5	A₁	1424	1256	7.25
6	A₁	1346	1187	8.55
7	A₁	1080	952	1.28
8	A₁	946	835	8.99
9	A₂	1185	1045	0.00
10	A₂	904	797	0.00
11	A₂	557	491	0.00
12	B₁	3463	3055	19.20
13	B₁	1046	922	4.59
14	B₁	822	725	5.07
15	B₁	302	267	35.89
16	B₂	3506	3092	1.16
17	B₂	1873	1652	1.76
18	B₂	1400	1235	3.21
19	B₂	1275	1124	7.91
20	B₂	1102	972	11.32
21	B₂	960	847	67.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.245
N2	0.000	0.999	0.281
N3	0.000	-0.999	0.281
C4	0.000	0.733	-0.969
C5	0.000	-0.733	-0.969
H6	-0.913	0.000	1.872
H7	0.913	0.000	1.872
H8	0.000	1.493	-1.761
H9	0.000	-1.493	-1.761

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3884	1.3884	2.3325	2.3325	1.1081	1.1081	3.3563	3.3563
N2	1.3884		1.9987	1.2783	2.1368	2.0892	2.0892	2.1010	3.2220
N3	1.3884	1.9987		2.1368	1.2783	2.0892	2.0892	3.2220	2.1010
C4	2.3325	1.2783	2.1368		1.4670	3.0735	3.0735	1.0970	2.3628
C5	2.3325	2.1368	1.2783	1.4670		3.0735	3.0735	2.3628	1.0970
H6	1.1081	2.0892	2.0892	3.0735	3.0735		1.8269	4.0328	4.0328
H7	1.1081	2.0892	2.0892	3.0735	3.0735	1.8269		4.0328	4.0328
H8	3.3563	2.1010	3.2220	1.0970	2.3628	4.0328	4.0328		2.9854
H9	3.3563	3.2220	2.1010	2.3628	1.0970	4.0328	4.0328	2.9854

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	121.959	C1	N3	C5	121.959
N2	C1	N3	92.074	N2	C1	H6	113.141
N2	C1	H7	113.141	N2	C4	C5	102.004
N2	C4	H8	124.200	N3	C1	H6	113.141
N3	C1	H7	113.141	N3	C5	C4	102.004
N3	C5	H9	124.200	C4	C5	H9	133.795
C5	C4	H8	133.795	H6	C1	H7	111.041

All results from a given calculation for C₃H₄N₂ (2H-Imidazole)

using model chemistry: PBE1PBE/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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Number	Element	Mulliken
1	C	-0.021
2	N	-0.247
3	N	-0.247
4	C	0.000
5	C	0.000
6	H	0.149
7	H	0.149
8	H	0.108
9	H	0.108

<r²>	77.946
(<r²>)^1/2	8.829

All results from a given calculation for C3H4N2 (2H-Imidazole)

using model chemistry: PBE1PBE/STO-3G

States and conformations

All results from a given calculation for C₃H₄N₂ (2H-Imidazole)