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	hartrees
Energy at 0K	-223.198175
Energy at 298.15K	-223.203796
HF Energy	-223.198175
Nuclear repulsion energy	163.314194

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3468	3095	11.58
2	A₁	3307	2952	27.54
3	A₁	1769	1579	9.20
4	A₁	1522	1358	13.85
5	A₁	1396	1246	3.92
6	A₁	1322	1180	8.53
7	A₁	1049	936	1.74
8	A₁	924	824	8.81
9	A₂	1175	1048	0.00
10	A₂	879	785	0.00
11	A₂	543	484	0.00
12	B₁	3407	3040	14.64
13	B₁	1038	926	4.55
14	B₁	808	721	5.13
15	B₁	286	255	34.05
16	B₂	3450	3079	0.42
17	B₂	1824	1628	1.42
18	B₂	1372	1224	3.53
19	B₂	1263	1127	9.52
20	B₂	1080	964	9.43
21	B₂	945	843	67.38

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.254
N2	0.000	1.000	0.282
N3	0.000	-1.000	0.282
C4	0.000	0.739	-0.975
C5	0.000	-0.739	-0.975
H6	-0.916	0.000	1.883
H7	0.916	0.000	1.883
H8	0.000	1.503	-1.766
H9	0.000	-1.503	-1.766

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3941	1.3941	2.3482	2.3482	1.1114	1.1114	3.3734	3.3734
N2	1.3941		1.9992	1.2839	2.1454	2.0978	2.0978	2.1092	3.2342
N3	1.3941	1.9992		2.1454	1.2839	2.0978	2.0978	3.2342	2.1092
C4	2.3482	1.2839	2.1454		1.4778	3.0907	3.0907	1.1000	2.3777
C5	2.3482	2.1454	1.2839	1.4778		3.0907	3.0907	2.3777	1.1000
H6	1.1114	2.0978	2.0978	3.0907	3.0907		1.8329	4.0513	4.0513
H7	1.1114	2.0978	2.0978	3.0907	3.0907	1.8329		4.0513	4.0513
H8	3.3734	2.1092	3.2342	1.1000	2.3777	4.0513	4.0513		3.0067
H9	3.3734	3.2342	2.1092	2.3777	1.1000	4.0513	4.0513	3.0067

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	122.476	C1	N3	C5	122.476
N2	C1	N3	91.617	N2	C1	H6	113.227
N2	C1	H7	113.227	N2	C4	C5	101.715
N2	C4	H8	124.266	N3	C1	H6	113.227
N3	C1	H7	113.227	N3	C5	C4	101.715
N3	C5	H9	124.266	C4	C5	H9	134.019
C5	C4	H8	134.019	H6	C1	H7	111.089

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

using model chemistry: B3LYP/STO-3G

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	-0.005
2	N	-0.250
3	N	-0.250
4	C	0.009
5	C	0.009
6	H	0.142
7	H	0.142
8	H	0.102
9	H	0.102

<r²>	78.547
(<r²>)^1/2	8.863

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

using model chemistry: B3LYP/STO-3G

States and conformations

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