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	hartrees
Energy at 0K	-223.613373
Energy at 298.15K	-223.619372
HF Energy	-223.613373
Nuclear repulsion energy	165.926170

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3179	3127	8.26
2	A₁	3003	2953	4.25
3	A₁	1668	1641	20.44
4	A₁	1359	1337	34.57
5	A₁	1328	1306	0.32
6	A₁	1217	1197	13.14
7	A₁	1027	1010	15.37
8	A₁	874	860	7.15
9	A₂	1126	1107	0.00
10	A₂	930	915	0.00
11	A₂	572	563	0.00
12	B₁	3044	2994	4.82
13	B₁	959	943	15.03
14	B₁	829	815	9.53
15	B₁	386	380	51.38
16	B₂	3163	3111	8.14
17	B₂	1720	1692	0.22
18	B₂	1266	1246	8.43
19	B₂	1195	1176	0.31
20	B₂	1062	1045	27.82
21	B₂	944	929	101.38

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.208
N2	0.000	0.997	0.284
N3	0.000	-0.997	0.284
C4	0.000	0.735	-0.951
C5	0.000	-0.735	-0.951
H6	-0.902	0.000	1.846
H7	0.902	0.000	1.846
H8	0.000	1.470	-1.755
H9	0.000	-1.470	-1.755

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3592	1.3592	2.2805	2.2805	1.1046	1.1046	3.3071	3.3071
N2	1.3592		1.9942	1.2627	2.1272	2.0605	2.0605	2.0930	3.2003
N3	1.3592	1.9942		2.1272	1.2627	2.0605	2.0605	3.2003	2.0930
C4	2.2805	1.2627	2.1272		1.4695	3.0289	3.0289	1.0891	2.3463
C5	2.2805	2.1272	1.2627	1.4695		3.0289	3.0289	2.3463	1.0891
H6	1.1046	2.0605	2.0605	3.0289	3.0289		1.8037	3.9920	3.9920
H7	1.1046	2.0605	2.0605	3.0289	3.0289	1.8037		3.9920	3.9920
H8	3.3071	2.0930	3.2003	1.0891	2.3463	3.9920	3.9920		2.9391
H9	3.3071	3.2003	2.0930	2.3463	1.0891	3.9920	3.9920	2.9391

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.822	C1	N3	C5	120.822
N2	C1	N3	94.377	N2	C1	H6	113.103
N2	C1	H7	113.103	N2	C4	C5	101.990
N2	C4	H8	125.580	N3	C1	H6	113.103
N3	C1	H7	113.103	N3	C5	C4	101.990
N3	C5	H9	125.580	C4	C5	H9	132.430
C5	C4	H8	132.430	H6	C1	H7	109.466

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

using model chemistry: LSDA/3-21G

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	-0.180
2	N	-0.439
3	N	-0.439
4	C	-0.014
5	C	-0.014
6	H	0.314
7	H	0.314
8	H	0.229
9	H	0.229

<r²>	77.645
(<r²>)^1/2	8.812

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

using model chemistry: LSDA/3-21G

States and conformations

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