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	hartrees
Energy at 0K	-225.445969
Energy at 298.15K	-225.451967
HF Energy	-224.723518
Nuclear repulsion energy	166.316290

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3273	3091	11.39
2	A₁	3107	2934	0.64
3	A₁	1762	1664	23.33
4	A₁	1485	1402	5.64
5	A₁	1435	1356	10.37
6	A₁	1285	1214	3.80
7	A₁	1062	1003	1.32
8	A₁	955	902	14.91
9	A₂	1174	1109	0.00
10	A₂	881	832	0.00
11	A₂	538	508	0.00
12	B₁	3154	2979	0.48
13	B₁	1045	987	20.37
14	B₁	822	776	7.70
15	B₁	356	336	38.80
16	B₂	3259	3077	8.25
17	B₂	1819	1718	0.13
18	B₂	1445	1364	30.69
19	B₂	1273	1202	1.92
20	B₂	1105	1044	33.06
21	B₂	947	894	66.80

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.209
N2	0.000	0.997	0.281
N3	0.000	-0.997	0.281
C4	0.000	0.728	-0.950
C5	0.000	-0.728	-0.950
H6	-0.898	0.000	1.837
H7	0.898	0.000	1.837
H8	0.000	1.477	-1.735
H9	0.000	-1.477	-1.735

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3617	1.3617	2.2776	2.2776	1.0959	1.0959	3.2930	3.2930
N2	1.3617		1.9947	1.2600	2.1196	2.0542	2.0542	2.0723	3.1918
N3	1.3617	1.9947		2.1196	1.2600	2.0542	2.0542	3.1918	2.0723
C4	2.2776	1.2600	2.1196		1.4563	3.0165	3.0165	1.0850	2.3409
C5	2.2776	2.1196	1.2600	1.4563		3.0165	3.0165	2.3409	1.0850
H6	1.0959	2.0542	2.0542	3.0165	3.0165		1.7963	3.9676	3.9676
H7	1.0959	2.0542	2.0542	3.0165	3.0165	1.7963		3.9676	3.9676
H8	3.2930	2.0723	3.1918	1.0850	2.3409	3.9676	3.9676		2.9543
H9	3.2930	3.1918	2.0723	2.3409	1.0850	3.9676	3.9676	2.9543

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.575	C1	N3	C5	120.575
N2	C1	N3	94.180	N2	C1	H6	112.965
N2	C1	H7	112.965	N2	C4	C5	102.335
N2	C4	H8	124.014	N3	C1	H6	112.965
N3	C1	H7	112.965	N3	C5	C4	102.335
N3	C5	H9	124.014	C4	C5	H9	133.652
C5	C4	H8	133.652	H6	C1	H7	110.073

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

using model chemistry: CCSD/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: CCSD/6-31G*

States and conformations

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