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	hartrees
Energy at 0K	-226.050376
Energy at 298.15K
HF Energy	-225.734237
Nuclear repulsion energy	167.059883

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.199
N2	0.000	0.997	0.281
N3	0.000	-0.997	0.281
C4	0.000	0.725	-0.944
C5	0.000	-0.725	-0.944
H6	-0.891	0.000	1.827
H7	0.891	0.000	1.827
H8	0.000	1.466	-1.726
H9	0.000	-1.466	-1.726

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3553	1.3553	2.2627	2.2627	1.0899	1.0899	3.2722	3.2722
N2	1.3553		1.9933	1.2550	2.1129	2.0439	2.0439	2.0612	3.1770
N3	1.3553	1.9933		2.1129	1.2550	2.0439	2.0439	3.1770	2.0612
C4	2.2627	1.2550	2.1129		1.4494	2.9998	2.9998	1.0775	2.3262
C5	2.2627	2.1129	1.2550	1.4494		2.9998	2.9998	2.3262	1.0775
H6	1.0899	2.0439	2.0439	2.9998	2.9998		1.7820	3.9456	3.9456
H7	1.0899	2.0439	2.0439	2.9998	2.9998	1.7820		3.9456	3.9456
H8	3.2722	2.0612	3.1770	1.0775	2.3262	3.9456	3.9456		2.9323
H9	3.2722	3.1770	2.0612	2.3262	1.0775	3.9456	3.9456	2.9323

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.144	C1	N3	C5	120.144
N2	C1	N3	94.682	N2	C1	H6	112.971
N2	C1	H7	112.971	N2	C4	C5	102.515
N2	C4	H8	124.004	N3	C1	H6	112.971
N3	C1	H7	112.971	N3	C5	C4	102.515
N3	C5	H9	124.004	C4	C5	H9	133.481
C5	C4	H8	133.481	H6	C1	H7	109.672

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

using model chemistry: B2PLYP=FULL/aug-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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All results from a given calculation for C3H4N2 (2H-Imidazole)

using model chemistry: B2PLYP=FULL/aug-cc-pVTZ

States and conformations

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