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	hartrees
Energy at 0K	-38.956072
Energy at 298.15K	-38.962034
HF Energy	-38.956072
Nuclear repulsion energy	85.023805

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3263	3160	14.63
2	A₁	3088	2991	0.66
3	A₁	1667	1615	24.36
4	A₁	1416	1371	27.80
5	A₁	1357	1314	8.27
6	A₁	1240	1201	10.51
7	A₁	1015	983	3.25
8	A₁	893	865	16.70
9	A₂	1154	1117	0.00
10	A₂	902	874	0.00
11	A₂	543	526	0.00
12	B₁	3133	3034	0.87
13	B₁	1029	997	15.76
14	B₁	835	809	19.93
15	B₁	358	346	52.87
16	B₂	3240	3138	6.12
17	B₂	1715	1661	0.47
18	B₂	1332	1290	15.29
19	B₂	1237	1198	12.24
20	B₂	1068	1034	48.35
21	B₂	921	892	76.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.234
N2	0.000	0.999	0.287
N3	0.000	-0.999	0.287
C4	0.000	0.749	-0.972
C5	0.000	-0.749	-0.972
H6	-0.896	0.000	1.874
H7	0.896	0.000	1.874
H8	0.000	1.507	-1.752
H9	0.000	-1.507	-1.752

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3765	1.3765	2.3295	2.3295	1.1011	1.1011	3.3446	3.3446
N2	1.3765		1.9972	1.2829	2.1538	2.0783	2.0783	2.1010	3.2299
N3	1.3765	1.9972		2.1538	1.2829	2.0783	2.0783	3.2299	2.1010
C4	2.3295	1.2829	2.1538		1.4987	3.0760	3.0760	1.0873	2.3871
C5	2.3295	2.1538	1.2829	1.4987		3.0760	3.0760	2.3871	1.0873
H6	1.1011	2.0783	2.0783	3.0760	3.0760		1.7923	4.0274	4.0274
H7	1.1011	2.0783	2.0783	3.0760	3.0760	1.7923		4.0274	4.0274
H8	3.3446	2.1010	3.2299	1.0873	2.3871	4.0274	4.0274		3.0133
H9	3.3446	3.2299	2.1010	2.3871	1.0873	4.0274	4.0274	3.0133

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	122.285	C1	N3	C5	122.285
N2	C1	N3	93.020	N2	C1	H6	113.573
N2	C1	H7	113.573	N2	C4	C5	101.205
N2	C4	H8	124.650	N3	C1	H6	113.573
N3	C1	H7	113.573	N3	C5	C4	101.205
N3	C5	H9	124.650	C4	C5	H9	134.145
C5	C4	H8	134.145	H6	C1	H7	108.948

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

using model chemistry: B3LYP/CEP-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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Number	Element	Mulliken
1	C	-0.779
2	N	0.293
3	N	0.293
4	C	-0.464
5	C	-0.464
6	H	0.269
7	H	0.269
8	H	0.293
9	H	0.293

<r²>	66.218
(<r²>)^1/2	8.137

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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