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	hartrees
Energy at 0K	-223.273732
Energy at 298.15K	-223.279334
HF Energy	-223.273732
Nuclear repulsion energy	163.330948

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3471	3471	10.86
2	A₁	3310	3310	30.19
3	A₁	1765	1765	8.76
4	A₁	1522	1522	13.05
5	A₁	1399	1399	4.09
6	A₁	1326	1326	8.43
7	A₁	1051	1051	1.62
8	A₁	916	916	8.50
9	A₂	1169	1169	0.00
10	A₂	873	873	0.00
11	A₂	539	539	0.00
12	B₁	3410	3410	15.32
13	B₁	1037	1037	5.25
14	B₁	803	803	4.92
15	B₁	279	279	33.81
16	B₂	3452	3452	0.31
17	B₂	1818	1818	1.14
18	B₂	1370	1370	3.35
19	B₂	1258	1258	9.62
20	B₂	1082	1082	8.18
21	B₂	937	937	66.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.253
N2	0.000	1.000	0.282
N3	0.000	-1.000	0.282
C4	0.000	0.737	-0.976
C5	0.000	-0.737	-0.976
H6	-0.918	0.000	1.881
H7	0.918	0.000	1.881
H8	0.000	1.508	-1.762
H9	0.000	-1.508	-1.762

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3934	1.3934	2.3479	2.3479	1.1120	1.1120	3.3713	3.3713
N2	1.3934		1.9991	1.2855	2.1446	2.0969	2.0969	2.1068	3.2352
N3	1.3934	1.9991		2.1446	1.2855	2.0969	2.0969	3.2352	2.1068
C4	2.3479	1.2855	2.1446		1.4740	3.0900	3.0900	1.1009	2.3783
C5	2.3479	2.1446	1.2855	1.4740		3.0900	3.0900	2.3783	1.1009
H6	1.1120	2.0969	2.0969	3.0900	3.0900		1.8354	4.0483	4.0483
H7	1.1120	2.0969	2.0969	3.0900	3.0900	1.8354		4.0483	4.0483
H8	3.3713	2.1068	3.2352	1.1009	2.3783	4.0483	4.0483		3.0152
H9	3.3713	3.2352	2.1068	2.3783	1.1009	4.0483	4.0483	3.0152

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	122.376	C1	N3	C5	122.376
N2	C1	N3	91.676	N2	C1	H6	113.166
N2	C1	H7	113.166	N2	C4	C5	101.786
N2	C4	H8	123.788	N3	C1	H6	113.166
N3	C1	H7	113.166	N3	C5	C4	101.786
N3	C5	H9	123.788	C4	C5	H9	134.426
C5	C4	H8	134.426	H6	C1	H7	111.243

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

using model chemistry: TPSSh/STO-3G

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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Number	Element	Mulliken
1	C	0.003
2	N	-0.249
3	N	-0.249
4	C	0.010
5	C	0.010
6	H	0.139
7	H	0.139
8	H	0.098
9	H	0.098

<r²>	78.549
(<r²>)^1/2	8.863

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

using model chemistry: TPSSh/STO-3G

States and conformations

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