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	hartrees
Energy at 0K	-226.184667
Energy at 298.15K	-226.190684
HF Energy	-226.184667
Nuclear repulsion energy	161.367300

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3222	3077	14.98
2	A₁	3079	2940	1.17
3	A₁	1595	1523	6.83
4	A₁	1410	1347	24.70
5	A₁	1352	1291	13.78
6	A₁	1023	977	1.00
7	A₁	974	930	1.36
8	A₁	861	822	5.94
9	A₂	1199	1145	0.00
10	A₂	991	946	0.00
11	A₂	584	557	0.00
12	B₁	3118	2977	0.66
13	B₁	1034	988	28.16
14	B₁	850	811	1.60
15	B₁	388	371	32.99
16	B₂	3209	3064	6.91
17	B₂	1695	1618	0.91
18	B₂	1315	1256	1.80
19	B₂	1278	1221	0.08
20	B₂	998	953	73.75
21	B₂	916	875	11.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.145
N2	0.000	1.090	0.284
N3	0.000	-1.090	0.284
C4	0.000	0.745	-0.912
C5	0.000	-0.745	-0.912
H6	-0.887	0.000	1.772
H7	0.887	0.000	1.772
H8	0.000	1.453	-1.723
H9	0.000	-1.453	-1.723

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3893	1.3893	2.1880	2.1880	1.0863	1.0863	3.2146	3.2146
N2	1.3893		2.1807	1.2451	2.1908	2.0467	2.0467	2.0392	3.2395
N3	1.3893	2.1807		2.1908	1.2451	2.0467	2.0467	3.2395	2.0392
C4	2.1880	1.2451	2.1908		1.4901	2.9232	2.9232	1.0760	2.3425
C5	2.1880	2.1908	1.2451	1.4901		2.9232	2.9232	2.3425	1.0760
H6	1.0863	2.0467	2.0467	2.9232	2.9232		1.7747	3.8868	3.8868
H7	1.0863	2.0467	2.0467	2.9232	2.9232	1.7747		3.8868	3.8868
H8	3.2146	2.0392	3.2395	1.0760	2.3425	3.8868	3.8868		2.9056
H9	3.2146	3.2395	2.0392	2.3425	1.0760	3.8868	3.8868	2.9056

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	112.192	C1	N3	C5	112.192
N2	C1	N3	103.413	N2	C1	H6	110.943
N2	C1	H7	110.943	N2	C4	C5	106.101
N2	C4	H8	122.768	N3	C1	H6	110.943
N3	C1	H7	110.943	N3	C5	C4	106.101
N3	C5	H9	122.768	C4	C5	H9	131.131
C5	C4	H8	131.131	H6	C1	H7	109.547

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

using model chemistry: wB97X-D/TZVP

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	-0.262
2	N	-0.082
3	N	-0.082
4	C	-0.099
5	C	-0.099
6	H	0.174
7	H	0.174
8	H	0.137
9	H	0.137

<r²>	81.047
(<r²>)^1/2	9.003

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

using model chemistry: wB97X-D/TZVP

States and conformations

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