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	hartrees
Energy at 0K	-225.711088
Energy at 298.15K	-225.717141
HF Energy	-225.547116
Nuclear repulsion energy	165.195431

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3309	3309	9.41
2	A₁	3120	3120	0.79
3	A₁	1672	1672	26.26
4	A₁	1481	1481	18.74
5	A₁	1386	1386	2.47
6	A₁	1260	1260	7.72
7	A₁	1044	1044	8.01
8	A₁	940	940	8.31
9	A₂	1171	1171	0.00
10	A₂	894	894	0.00
11	A₂	561	561	0.00
12	B₁	3169	3169	0.10
13	B₁	1058	1058	16.13
14	B₁	831	831	11.36
15	B₁	389	389	51.38
16	B₂	3292	3292	7.91
17	B₂	1727	1727	0.23
18	B₂	1362	1362	11.65
19	B₂	1282	1282	3.16
20	B₂	1084	1084	37.18
21	B₂	963	963	78.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.224
N2	0.000	0.998	0.284
N3	0.000	-0.998	0.284
C4	0.000	0.735	-0.962
C5	0.000	-0.735	-0.962
H6	-0.893	0.000	1.852
H7	0.893	0.000	1.852
H8	0.000	1.478	-1.743
H9	0.000	-1.478	-1.743

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3705	1.3705	2.3055	2.3055	1.0921	1.0921	3.3147	3.3147
N2	1.3705		1.9963	1.2736	2.1346	2.0619	2.0619	2.0838	3.2006
N3	1.3705	1.9963		2.1346	1.2736	2.0619	2.0619	3.2006	2.0838
C4	2.3055	1.2736	2.1346		1.4700	3.0422	3.0422	1.0785	2.3471
C5	2.3055	2.1346	1.2736	1.4700		3.0422	3.0422	2.3471	1.0785
H6	1.0921	2.0619	2.0619	3.0422	3.0422		1.7862	3.9887	3.9887
H7	1.0921	2.0619	2.0619	3.0422	3.0422	1.7862		3.9887	3.9887
H8	3.3147	2.0838	3.2006	1.0785	2.3471	3.9887	3.9887		2.9562
H9	3.3147	3.2006	2.0838	2.3471	1.0785	3.9887	3.9887	2.9562

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	121.331	C1	N3	C5	121.331
N2	C1	N3	93.490	N2	C1	H6	113.227
N2	C1	H7	113.227	N2	C4	C5	101.924
N2	C4	H8	124.527	N3	C1	H6	113.227
N3	C1	H7	113.227	N3	C5	C4	101.924
N3	C5	H9	124.527	C4	C5	H9	133.550
C5	C4	H8	133.550	H6	C1	H7	109.726

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

using model chemistry: B2PLYP=FULL/6-31G

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

using model chemistry: B2PLYP=FULL/6-31G

States and conformations

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