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	hartrees
Energy at 0K	-225.803597
Energy at 298.15K	-225.809666
HF Energy	-224.804726
Nuclear repulsion energy	167.336862

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3299	3299	8.65
2	A₁	3135	3135	0.02
3	A₁	1751	1751	22.31
4	A₁	1459	1459	1.78
5	A₁	1430	1430	25.87
6	A₁	1277	1277	2.45
7	A₁	1062	1062	0.53
8	A₁	962	962	11.81
9	A₂	1185	1185	0.00
10	A₂	937	937	0.00
11	A₂	552	552	0.00
12	B₁	3180	3180	0.72
13	B₁	1037	1037	22.83
14	B₁	844	844	5.29
15	B₁	365	365	35.48
16	B₂	3284	3284	2.44
17	B₂	1822	1822	0.01
18	B₂	1446	1446	33.74
19	B₂	1281	1281	2.52
20	B₂	1108	1108	35.85
21	B₂	954	954	58.40

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.198
N2	0.000	0.997	0.279
N3	0.000	-0.997	0.279
C4	0.000	0.725	-0.941
C5	0.000	-0.725	-0.941
H6	-0.891	0.000	1.821
H7	0.891	0.000	1.821
H8	0.000	1.464	-1.723
H9	0.000	-1.464	-1.723

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3562	1.3562	2.2582	2.2582	1.0873	1.0873	3.2670	3.2670
N2	1.3562		1.9935	1.2492	2.1094	2.0415	2.0415	2.0549	3.1716
N3	1.3562	1.9935		2.1094	1.2492	2.0415	2.0415	3.1716	2.0549
C4	2.2582	1.2492	2.1094		1.4493	2.9913	2.9913	1.0760	2.3239
C5	2.2582	2.1094	1.2492	1.4493		2.9913	2.9913	2.3239	1.0760
H6	1.0873	2.0415	2.0415	2.9913	2.9913		1.7817	3.9366	3.9366
H7	1.0873	2.0415	2.0415	2.9913	2.9913	1.7817		3.9366	3.9366
H8	3.2670	2.0549	3.1716	1.0760	2.3239	3.9366	3.9366		2.9275
H9	3.2670	3.1716	2.0549	2.3239	1.0760	3.9366	3.9366	2.9275

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.112	C1	N3	C5	120.112
N2	C1	N3	94.612	N2	C1	H6	112.875
N2	C1	H7	112.875	N2	C4	C5	102.583
N2	C4	H8	124.032	N3	C1	H6	112.875
N3	C1	H7	112.875	N3	C5	C4	102.583
N3	C5	H9	124.032	C4	C5	H9	133.385
C5	C4	H8	133.385	H6	C1	H7	110.042

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

using model chemistry: MP3=FULL/6-311+G(3df,2p)

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: MP3=FULL/6-311+G(3df,2p)

States and conformations

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