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	hartrees
Energy at 0K	-225.598041
Energy at 298.15K	-225.604079
HF Energy	-224.748109
Nuclear repulsion energy	166.740795

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3286	3107	9.05
2	A₁	3124	2953	0.42
3	A₁	1756	1661	25.01
4	A₁	1459	1379	4.45
5	A₁	1419	1342	12.10
6	A₁	1271	1202	3.05
7	A₁	1051	994	1.51
8	A₁	948	896	15.15
9	A₂	1180	1116	0.00
10	A₂	933	882	0.00
11	A₂	547	517	0.00
12	B₁	3171	2999	0.00
13	B₁	1041	984	19.37
14	B₁	840	794	4.11
15	B₁	360	340	35.35
16	B₂	3271	3093	4.84
17	B₂	1813	1714	0.19
18	B₂	1428	1351	30.14
19	B₂	1270	1201	2.56
20	B₂	1100	1040	30.59
21	B₂	945	894	67.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.204
N2	0.000	0.997	0.280
N3	0.000	-0.997	0.280
C4	0.000	0.730	-0.945
C5	0.000	-0.730	-0.945
H6	-0.895	0.000	1.829
H7	0.895	0.000	1.829
H8	0.000	1.473	-1.728
H9	0.000	-1.473	-1.728

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3596	1.3596	2.2692	2.2692	1.0917	1.0917	3.2814	3.2814
N2	1.3596		1.9942	1.2534	2.1168	2.0486	2.0486	2.0636	3.1834
N3	1.3596	1.9942		2.1168	1.2534	2.0486	2.0486	3.1834	2.0636
C4	2.2692	1.2534	2.1168		1.4593	3.0049	3.0049	1.0801	2.3380
C5	2.2692	2.1168	1.2534	1.4593		3.0049	3.0049	2.3380	1.0801
H6	1.0917	2.0486	2.0486	3.0049	3.0049		1.7895	3.9532	3.9532
H7	1.0917	2.0486	2.0486	3.0049	3.0049	1.7895		3.9532	3.9532
H8	3.2814	2.0636	3.1834	1.0801	2.3380	3.9532	3.9532		2.9463
H9	3.2814	3.1834	2.0636	2.3380	1.0801	3.9532	3.9532	2.9463

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.504	C1	N3	C5	120.504
N2	C1	N3	94.346	N2	C1	H6	112.925
N2	C1	H7	112.925	N2	C4	C5	102.323
N2	C4	H8	124.175	N3	C1	H6	112.925
N3	C1	H7	112.925	N3	C5	C4	102.323
N3	C5	H9	124.175	C4	C5	H9	133.502
C5	C4	H8	133.502	H6	C1	H7	110.079

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

using model chemistry: CCSD/6-31G(2df,p)

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(2df,p)

States and conformations

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