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	hartrees
Energy at 0K	-226.107353
Energy at 298.15K	-226.113374
HF Energy	-226.107353
Nuclear repulsion energy	167.205238

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3226	3111	13.95
2	A₁	3062	2952	0.26
3	A₁	1711	1650	20.31
4	A₁	1409	1359	0.03
5	A₁	1377	1328	36.38
6	A₁	1255	1210	5.81
7	A₁	1040	1002	1.97
8	A₁	935	902	11.36
9	A₂	1141	1101	0.00
10	A₂	915	883	0.00
11	A₂	550	530	0.00
12	B₁	3098	2987	1.14
13	B₁	1005	969	19.71
14	B₁	830	800	5.05
15	B₁	367	354	41.50
16	B₂	3212	3097	5.60
17	B₂	1784	1720	0.78
18	B₂	1387	1337	34.15
19	B₂	1243	1199	0.64
20	B₂	1083	1044	35.00
21	B₂	933	900	72.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.195
N2	0.000	0.996	0.280
N3	0.000	-0.996	0.280
C4	0.000	0.725	-0.942
C5	0.000	-0.725	-0.942
H6	-0.891	0.000	1.831
H7	0.891	0.000	1.831
H8	0.000	1.469	-1.728
H9	0.000	-1.469	-1.728

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3527	1.3527	2.2564	2.2564	1.0947	1.0947	3.2714	3.2714
N2	1.3527		1.9927	1.2518	2.1108	2.0474	2.0474	2.0630	3.1796
N3	1.3527	1.9927		2.1108	1.2518	2.0474	2.0474	3.1796	2.0630
C4	2.2564	1.2518	2.1108		1.4493	3.0013	3.0013	1.0825	2.3301
C5	2.2564	2.1108	1.2518	1.4493		3.0013	3.0013	2.3301	1.0825
H6	1.0947	2.0474	2.0474	3.0013	3.0013		1.7819	3.9520	3.9520
H7	1.0947	2.0474	2.0474	3.0013	3.0013	1.7819		3.9520	3.9520
H8	3.2714	2.0630	3.1796	1.0825	2.3301	3.9520	3.9520		2.9377
H9	3.2714	3.1796	2.0630	2.3301	1.0825	3.9520	3.9520	2.9377

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.024	C1	N3	C5	120.024
N2	C1	N3	94.881	N2	C1	H6	113.139
N2	C1	H7	113.139	N2	C4	C5	102.535
N2	C4	H8	124.037	N3	C1	H6	113.139
N3	C1	H7	113.139	N3	C5	C4	102.535
N3	C5	H9	124.037	C4	C5	H9	133.428
C5	C4	H8	133.428	H6	C1	H7	108.958

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

using model chemistry: B3PW91/TZVP

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	-0.263
2	N	-0.079
3	N	-0.079
4	C	-0.092
5	C	-0.092
6	H	0.184
7	H	0.184
8	H	0.119
9	H	0.119

<r²>	76.914
(<r²>)^1/2	8.770

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

using model chemistry: B3PW91/TZVP

States and conformations

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