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	hartrees
Energy at 0K	-226.128350
Energy at 298.15K	-226.134294
HF Energy	-226.128350
Nuclear repulsion energy	166.046494

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3128	3117	20.30
2	A₁	2965	2955	0.07
3	A₁	1619	1614	23.76
4	A₁	1361	1356	6.14
5	A₁	1343	1338	22.63
6	A₁	1214	1210	5.07
7	A₁	996	992	2.19
8	A₁	893	890	9.10
9	A₂	1109	1105	0.00
10	A₂	890	887	0.00
11	A₂	532	530	0.00
12	B₁	2989	2978	0.96
13	B₁	974	971	19.05
14	B₁	804	801	6.05
15	B₁	367	365	36.48
16	B₂	3115	3104	6.85
17	B₂	1682	1676	1.61
18	B₂	1321	1317	34.44
19	B₂	1205	1201	2.40
20	B₂	1045	1042	34.35
21	B₂	912	909	69.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.208
N2	0.000	0.997	0.283
N3	0.000	-0.997	0.283
C4	0.000	0.730	-0.953
C5	0.000	-0.730	-0.953
H6	-0.894	0.000	1.849
H7	0.894	0.000	1.849
H8	0.000	1.482	-1.737
H9	0.000	-1.482	-1.737

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3603	1.3603	2.2806	2.2806	1.1001	1.1001	3.2972	3.2972
N2	1.3603		1.9944	1.2638	2.1237	2.0608	2.0608	2.0774	3.1980
N3	1.3603	1.9944		2.1237	1.2638	2.0608	2.0608	3.1980	2.0774
C4	2.2806	1.2638	2.1237		1.4606	3.0300	3.0300	1.0867	2.3474
C5	2.2806	2.1237	1.2638	1.4606		3.0300	3.0300	2.3474	1.0867
H6	1.1001	2.0608	2.0608	3.0300	3.0300		1.7884	3.9821	3.9821
H7	1.1001	2.0608	2.0608	3.0300	3.0300	1.7884		3.9821	3.9821
H8	3.2972	2.0774	3.1980	1.0867	2.3474	3.9821	3.9821		2.9639
H9	3.2972	3.1980	2.0774	2.3474	1.0867	3.9821	3.9821	2.9639

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.665	C1	N3	C5	120.665
N2	C1	N3	94.285	N2	C1	H6	113.343
N2	C1	H7	113.343	N2	C4	C5	102.192
N2	C4	H8	124.043	N3	C1	H6	113.343
N3	C1	H7	113.343	N3	C5	C4	102.192
N3	C5	H9	124.043	C4	C5	H9	133.764
C5	C4	H8	133.764	H6	C1	H7	108.740

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

using model chemistry: BLYP/aug-cc-pVTZ

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	-0.126
2	N	-0.383
3	N	-0.383
4	C	-0.292
5	C	-0.292
6	H	0.264
7	H	0.264
8	H	0.474
9	H	0.474

<r²>	78.262
(<r²>)^1/2	8.847

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

using model chemistry: BLYP/aug-cc-pVTZ

States and conformations

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