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	hartrees
Energy at 0K	-226.067891
Energy at 298.15K	-226.073804
HF Energy	-226.067891
Nuclear repulsion energy	165.310418

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3136	3130	19.34
2	A₁	2971	2966	0.06
3	A₁	1626	1623	21.69
4	A₁	1358	1356	1.26
5	A₁	1333	1330	28.91
6	A₁	1220	1218	5.80
7	A₁	996	994	1.28
8	A₁	890	888	10.18
9	A₂	1095	1093	0.00
10	A₂	869	867	0.00
11	A₂	525	524	0.00
12	B₁	3003	2997	0.90
13	B₁	966	964	19.31
14	B₁	795	794	6.74
15	B₁	358	357	36.84
16	B₂	3122	3116	6.72
17	B₂	1686	1683	1.62
18	B₂	1320	1318	37.63
19	B₂	1190	1188	2.45
20	B₂	1045	1043	31.51
21	B₂	902	900	70.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.215
N2	0.000	0.998	0.285
N3	0.000	-0.998	0.285
C4	0.000	0.734	-0.959
C5	0.000	-0.734	-0.959
H6	-0.902	0.000	1.858
H7	0.902	0.000	1.858
H8	0.000	1.495	-1.746
H9	0.000	-1.495	-1.746

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3633	1.3633	2.2936	2.2936	1.1080	1.1080	3.3170	3.3170
N2	1.3633		1.9950	1.2715	2.1316	2.0696	2.0696	2.0916	3.2157
N3	1.3633	1.9950		2.1316	1.2715	2.0696	2.0696	3.2157	2.0916
C4	2.2936	1.2715	2.1316		1.4670	3.0474	3.0474	1.0957	2.3638
C5	2.2936	2.1316	1.2715	1.4670		3.0474	3.0474	2.3638	1.0957
H6	1.1080	2.0696	2.0696	3.0474	3.0474		1.8035	4.0053	4.0053
H7	1.1080	2.0696	2.0696	3.0474	3.0474	1.8035		4.0053	4.0053
H8	3.3170	2.0916	3.2157	1.0957	2.3638	4.0053	4.0053		2.9903
H9	3.3170	3.2157	2.0916	2.3638	1.0957	4.0053	4.0053	2.9903

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.991	C1	N3	C5	120.991
N2	C1	N3	94.053	N2	C1	H6	113.335
N2	C1	H7	113.335	N2	C4	C5	101.983
N2	C4	H8	123.980	N3	C1	H6	113.335
N3	C1	H7	113.335	N3	C5	C4	101.983
N3	C5	H9	123.980	C4	C5	H9	134.037
C5	C4	H8	134.037	H6	C1	H7	108.946

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

using model chemistry: BLYP/aug-cc-pVDZ

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	1.103
2	N	-0.170
3	N	-0.170
4	C	0.510
5	C	0.510
6	H	-0.441
7	H	-0.441
8	H	-0.451
9	H	-0.451

<r²>	78.870
(<r²>)^1/2	8.881

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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