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	hartrees
Energy at 0K	-226.122216
Energy at 298.15K	-226.128165
HF Energy	-226.122216
Nuclear repulsion energy	166.100687

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3124	3115	22.56
2	A₁	2966	2957	0.07
3	A₁	1628	1624	21.77
4	A₁	1362	1358	7.29
5	A₁	1344	1340	17.35
6	A₁	1216	1213	6.13
7	A₁	998	995	3.88
8	A₁	891	889	11.35
9	A₂	1108	1105	0.00
10	A₂	893	891	0.00
11	A₂	535	533	0.00
12	B₁	2988	2979	0.29
13	B₁	976	973	18.18
14	B₁	804	801	5.64
15	B₁	367	366	36.12
16	B₂	3110	3101	11.04
17	B₂	1689	1684	0.85
18	B₂	1322	1318	32.91
19	B₂	1206	1202	1.71
20	B₂	1047	1044	30.94
21	B₂	915	912	77.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.207
N2	0.000	0.997	0.282
N3	0.000	-0.997	0.282
C4	0.000	0.731	-0.952
C5	0.000	-0.731	-0.952
H6	-0.893	0.000	1.849
H7	0.893	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		1.3598	1.3598	2.2790	2.2790	1.1002	1.1002	3.2961	3.2961
N2	1.3598		1.9943	1.2626	2.1234	2.0607	2.0607	2.0770	3.1979
N3	1.3598	1.9943		2.1234	1.2626	2.0607	2.0607	3.1979	2.0770
C4	2.2790	1.2626	2.1234		1.4615	3.0292	3.0292	1.0871	2.3484
C5	2.2790	2.1234	1.2626	1.4615		3.0292	3.0292	2.3484	1.0871
H6	1.1002	2.0607	2.0607	3.0292	3.0292		1.7870	3.9819	3.9819
H7	1.1002	2.0607	2.0607	3.0292	3.0292	1.7870		3.9819	3.9819
H8	3.2961	2.0770	3.1979	1.0871	2.3484	3.9819	3.9819		2.9648
H9	3.2961	3.1979	2.0770	2.3484	1.0871	3.9819	3.9819	2.9648

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.655	C1	N3	C5	120.655
N2	C1	N3	94.330	N2	C1	H6	113.374
N2	C1	H7	113.374	N2	C4	C5	102.181
N2	C4	H8	124.073	N3	C1	H6	113.374
N3	C1	H7	113.374	N3	C5	C4	102.181
N3	C5	H9	124.073	C4	C5	H9	133.746
C5	C4	H8	133.746	H6	C1	H7	108.603

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

using model chemistry: BLYP/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	-0.009
2	N	-0.121
3	N	-0.121
4	C	-0.102
5	C	-0.102
6	H	0.118
7	H	0.118
8	H	0.110
9	H	0.110

<r²>	77.878
(<r²>)^1/2	8.825

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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