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	hartrees
Energy at 0K	-225.983512
Energy at 298.15K	-225.989572
HF Energy	-225.983512
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3334	3334	12.28
2	A₁	3134	3134	0.11
3	A₁	1713	1713	18.78
4	A₁	1444	1444	33.39
5	A₁	1397	1397	14.08
6	A₁	1266	1266	9.17
7	A₁	1045	1045	3.45
8	A₁	942	942	11.92
9	A₂	1167	1167	0.00
10	A₂	935	935	0.00
11	A₂	566	566	0.00
12	B₁	3195	3195	0.10
13	B₁	1044	1044	16.13
14	B₁	849	849	18.45
15	B₁	385	385	52.33
16	B₂	3315	3315	4.05
17	B₂	1784	1784	0.13
18	B₂	1379	1379	12.57
19	B₂	1281	1281	4.55
20	B₂	1096	1096	51.10
21	B₂	956	956	76.94

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.223
N2	0.000	0.998	0.284
N3	0.000	-0.998	0.284
C4	0.000	0.738	-0.961
C5	0.000	-0.738	-0.961
H6	-0.892	0.000	1.852
H7	0.892	0.000	1.852
H8	0.000	1.481	-1.742
H9	0.000	-1.481	-1.742

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3702	1.3702	2.3047	2.3047	1.0917	1.0917	3.3139	3.3139
N2	1.3702		1.9963	1.2716	2.1358	2.0621	2.0621	2.0824	3.2016
N3	1.3702	1.9963		2.1358	1.2716	2.0621	2.0621	3.2016	2.0824
C4	2.3047	1.2716	2.1358		1.4751	3.0420	3.0420	1.0784	2.3522
C5	2.3047	2.1358	1.2716	1.4751		3.0420	3.0420	2.3522	1.0784
H6	1.0917	2.0621	2.0621	3.0420	3.0420		1.7835	3.9885	3.9885
H7	1.0917	2.0621	2.0621	3.0420	3.0420	1.7835		3.9885	3.9885
H8	3.3139	2.0824	3.2016	1.0784	2.3522	3.9885	3.9885		2.9624
H9	3.3139	3.2016	2.0824	2.3522	1.0784	3.9885	3.9885	2.9624

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	121.421	C1	N3	C5	121.421
N2	C1	N3	93.509	N2	C1	H6	113.282
N2	C1	H7	113.282	N2	C4	C5	101.824
N2	C4	H8	124.578	N3	C1	H6	113.282
N3	C1	H7	113.282	N3	C5	C4	101.824
N3	C5	H9	124.578	C4	C5	H9	133.597
C5	C4	H8	133.597	H6	C1	H7	109.531

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

using model chemistry: wB97X-D/SDD

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	-0.502
2	N	-0.030
3	N	-0.030
4	C	-0.264
5	C	-0.264
6	H	0.286
7	H	0.286
8	H	0.259
9	H	0.259

<r²>	78.456
(<r²>)^1/2	8.858

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

using model chemistry: wB97X-D/SDD

States and conformations

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