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	hartrees
Energy at 0K	-225.672767
Energy at 298.15K	-225.678765
HF Energy	-224.802758
Nuclear repulsion energy	166.765588

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3271	3086	8.12
2	A₁	3107	2931	2.21
3	A₁	1652	1559	22.13
4	A₁	1421	1341	5.37
5	A₁	1392	1313	24.70
6	A₁	1258	1186	4.03
7	A₁	1046	987	0.40
8	A₁	929	876	9.69
9	A₂	1154	1089	0.00
10	A₂	911	859	0.00
11	A₂	539	509	0.00
12	B₁	3161	2982	3.39
13	B₁	1005	948	22.19
14	B₁	822	776	5.16
15	B₁	353	333	36.45
16	B₂	3258	3074	1.23
17	B₂	1726	1628	0.03
18	B₂	1388	1310	34.90
19	B₂	1249	1179	1.49
20	B₂	1089	1027	38.33
21	B₂	933	880	58.90

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.202
N2	0.000	0.997	0.284
N3	0.000	-0.997	0.284
C4	0.000	0.724	-0.948
C5	0.000	-0.724	-0.948
H6	-0.895	0.000	1.825
H7	0.895	0.000	1.825
H8	0.000	1.471	-1.727
H9	0.000	-1.471	-1.727

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3553	1.3553	2.2691	2.2691	1.0903	1.0903	3.2778	3.2778
N2	1.3553		1.9933	1.2620	2.1163	2.0421	2.0421	2.0660	3.1831
N3	1.3553	1.9933		2.1163	1.2620	2.0421	2.0421	3.1831	2.0660
C4	2.2691	1.2620	2.1163		1.4479	3.0030	3.0030	1.0790	2.3289
C5	2.2691	2.1163	1.2620	1.4479		3.0030	3.0030	2.3289	1.0790
H6	1.0903	2.0421	2.0421	3.0030	3.0030		1.7893	3.9476	3.9476
H7	1.0903	2.0421	2.0421	3.0030	3.0030	1.7893		3.9476	3.9476
H8	3.2778	2.0660	3.1831	1.0790	2.3289	3.9476	3.9476		2.9418
H9	3.2778	3.1831	2.0660	2.3289	1.0790	3.9476	3.9476	2.9418

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.179	C1	N3	C5	120.179
N2	C1	N3	94.683	N2	C1	H6	112.789
N2	C1	H7	112.789	N2	C4	C5	102.480
N2	C4	H8	123.713	N3	C1	H6	112.789
N3	C1	H7	112.789	N3	C5	C4	102.480
N3	C5	H9	123.713	C4	C5	H9	133.807
C5	C4	H8	133.807	H6	C1	H7	110.277

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

using model chemistry: MP2/6-311+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: MP2/6-311+G(3df,2p)

States and conformations

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