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	hartrees
Energy at 0K	-225.638769
Energy at 298.15K	-225.644853
HF Energy	-224.748943
Nuclear repulsion energy	167.276453

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3323	3323	7.50
2	A₁	3156	3156	0.00
3	A₁	1769	1769	22.25
4	A₁	1462	1462	4.17
5	A₁	1431	1431	15.72
6	A₁	1282	1282	3.25
7	A₁	1066	1066	1.13
8	A₁	964	964	13.99
9	A₂	1201	1201	0.00
10	A₂	957	957	0.00
11	A₂	563	563	0.00
12	B₁	3206	3206	0.22
13	B₁	1045	1045	20.13
14	B₁	854	854	3.34
15	B₁	370	370	36.15
16	B₂	3306	3306	4.10
17	B₂	1835	1835	0.41
18	B₂	1441	1441	29.53
19	B₂	1279	1279	1.66
20	B₂	1110	1110	30.04
21	B₂	958	958	68.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.199
N2	0.000	0.997	0.279
N3	0.000	-0.997	0.279
C4	0.000	0.726	-0.940
C5	0.000	-0.726	-0.940
H6	-0.892	0.000	1.822
H7	0.892	0.000	1.822
H8	0.000	1.463	-1.725
H9	0.000	-1.463	-1.725

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3564	1.3564	2.2588	2.2588	1.0882	1.0882	3.2696	3.2696
N2	1.3564		1.9936	1.2488	2.1106	2.0422	2.0422	2.0575	3.1730
N3	1.3564	1.9936		2.1106	1.2488	2.0422	2.0422	3.1730	2.0575
C4	2.2588	1.2488	2.1106		1.4522	2.9922	2.9922	1.0768	2.3259
C5	2.2588	2.1106	1.2488	1.4522		2.9922	2.9922	2.3259	1.0768
H6	1.0882	2.0422	2.0422	2.9922	2.9922		1.7839	3.9395	3.9395
H7	1.0882	2.0422	2.0422	2.9922	2.9922	1.7839		3.9395	3.9395
H8	3.2696	2.0575	3.1730	1.0768	2.3259	3.9395	3.9395		2.9268
H9	3.2696	3.1730	2.0575	2.3259	1.0768	3.9395	3.9395	2.9268

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.183	C1	N3	C5	120.183
N2	C1	N3	94.595	N2	C1	H6	112.862
N2	C1	H7	112.862	N2	C4	C5	102.519
N2	C4	H8	124.270	N3	C1	H6	112.862
N3	C1	H7	112.862	N3	C5	C4	102.519
N3	C5	H9	124.270	C4	C5	H9	133.211
C5	C4	H8	133.211	H6	C1	H7	110.100

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

using model chemistry: MP3=FULL/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: MP3=FULL/6-31G(2df,p)

States and conformations

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