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	hartrees
Energy at 0K	-226.114338
Energy at 298.15K	-226.120340
HF Energy	-226.114338
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3246	3079	18.06
2	A₁	3091	2932	2.58
3	A₁	1611	1528	6.55
4	A₁	1442	1367	15.01
5	A₁	1363	1292	13.13
6	A₁	1028	975	0.75
7	A₁	987	937	1.78
8	A₁	860	816	6.63
9	A₂	1214	1151	0.00
10	A₂	995	944	0.00
11	A₂	583	553	0.00
12	B₁	3134	2972	2.18
13	B₁	1039	986	24.46
14	B₁	850	806	1.22
15	B₁	395	374	33.53
16	B₂	3232	3066	11.76
17	B₂	1708	1620	0.29
18	B₂	1329	1260	1.86
19	B₂	1287	1220	0.20
20	B₂	1013	961	68.69
21	B₂	912	865	19.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.147
N2	0.000	1.091	0.285
N3	0.000	-1.091	0.285
C4	0.000	0.746	-0.914
C5	0.000	-0.746	-0.914
H6	-0.888	0.000	1.774
H7	0.888	0.000	1.774
H8	0.000	1.454	-1.725
H9	0.000	-1.454	-1.725

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3905	1.3905	2.1917	2.1917	1.0873	1.0873	3.2193	3.2193
N2	1.3905		2.1815	1.2474	2.1929	2.0486	2.0486	2.0423	3.2429
N3	1.3905	2.1815		2.1929	1.2474	2.0486	2.0486	3.2429	2.0423
C4	2.1917	1.2474	2.1929		1.4911	2.9275	2.9275	1.0771	2.3446
C5	2.1917	2.1929	1.2474	1.4911		2.9275	2.9275	2.3446	1.0771
H6	1.0873	2.0486	2.0486	2.9275	2.9275		1.7766	3.8920	3.8920
H7	1.0873	2.0486	2.0486	2.9275	2.9275	1.7766		3.8920	3.8920
H8	3.2193	2.0423	3.2429	1.0771	2.3446	3.8920	3.8920		2.9086
H9	3.2193	3.2429	2.0423	2.3446	1.0771	3.8920	3.8920	2.9086

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	112.264	C1	N3	C5	112.264
N2	C1	N3	103.341	N2	C1	H6	110.954
N2	C1	H7	110.954	N2	C4	C5	106.065
N2	C4	H8	122.787	N3	C1	H6	110.954
N3	C1	H7	110.954	N3	C5	C4	106.065
N3	C5	H9	122.787	C4	C5	H9	131.148
C5	C4	H8	131.148	H6	C1	H7	109.571

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

using model chemistry: wB97X-D/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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Number	Element	Mulliken
1	C	-0.106
2	N	-0.361
3	N	-0.361
4	C	0.003
5	C	0.003
6	H	0.220
7	H	0.220
8	H	0.191
9	H	0.191

<r²>	81.018
(<r²>)^1/2	9.001

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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