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	hartrees
Energy at 0K	-225.885297
Energy at 298.15K	-225.891307
HF Energy	-225.648034
Nuclear repulsion energy	166.607091

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3276	3107	14.69
2	A₁	3107	2947	0.03
3	A₁	1720	1632	21.69
4	A₁	1459	1384	8.60
5	A₁	1417	1344	9.54
6	A₁	1275	1209	5.14
7	A₁	1051	997	2.26
8	A₁	942	894	12.66
9	A₂	1167	1107	0.00
10	A₂	908	862	0.00
11	A₂	547	519	0.00
12	B₁	3150	2987	0.04
13	B₁	1032	979	17.03
14	B₁	829	786	4.69
15	B₁	367	348	39.77
16	B₂	3262	3093	10.29
17	B₂	1785	1693	0.00
18	B₂	1412	1339	32.63
19	B₂	1267	1201	1.25
20	B₂	1099	1043	33.04
21	B₂	938	890	72.68

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.204
N2	0.000	0.997	0.282
N3	0.000	-0.997	0.282
C4	0.000	0.726	-0.948
C5	0.000	-0.726	-0.948
H6	-0.894	0.000	1.834
H7	0.894	0.000	1.834
H8	0.000	1.473	-1.732
H9	0.000	-1.473	-1.732

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3575	1.3575	2.2708	2.2708	1.0943	1.0943	3.2845	3.2845
N2	1.3575		1.9938	1.2594	2.1173	2.0501	2.0501	2.0696	3.1872
N3	1.3575	1.9938		2.1173	1.2594	2.0501	2.0501	3.1872	2.0696
C4	2.2708	1.2594	2.1173		1.4530	3.0114	3.0114	1.0828	2.3353
C5	2.2708	2.1173	1.2594	1.4530		3.0114	3.0114	2.3353	1.0828
H6	1.0943	2.0501	2.0501	3.0114	3.0114		1.7883	3.9609	3.9609
H7	1.0943	2.0501	2.0501	3.0114	3.0114	1.7883		3.9609	3.9609
H8	3.2845	2.0696	3.1872	1.0828	2.3353	3.9609	3.9609		2.9465
H9	3.2845	3.1872	2.0696	2.3353	1.0828	3.9609	3.9609	2.9465

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.348	C1	N3	C5	120.348
N2	C1	N3	94.505	N2	C1	H6	113.036
N2	C1	H7	113.036	N2	C4	C5	102.400
N2	C4	H8	123.995	N3	C1	H6	113.036
N3	C1	H7	113.036	N3	C5	C4	102.400
N3	C5	H9	123.995	C4	C5	H9	133.605
C5	C4	H8	133.605	H6	C1	H7	109.590

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

using model chemistry: B2PLYP=FULL/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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All results from a given calculation for C3H4N2 (2H-Imidazole)

using model chemistry: B2PLYP=FULL/6-31G*

States and conformations

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