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	hartrees
Energy at 0K	-225.919738
Energy at 298.15K	-225.925663
HF Energy	-225.919738
Nuclear repulsion energy	166.329829

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3145	3109	16.53
2	A₁	2983	2949	0.40
3	A₁	1650	1632	19.65
4	A₁	1363	1348	0.04
5	A₁	1324	1309	37.09
6	A₁	1226	1213	7.23
7	A₁	1011	999	2.35
8	A₁	897	887	11.63
9	A₂	1098	1086	0.00
10	A₂	875	866	0.00
11	A₂	532	526	0.00
12	B₁	3014	2981	1.84
13	B₁	965	955	17.65
14	B₁	798	789	5.78
15	B₁	358	354	40.94
16	B₂	3131	3095	7.52
17	B₂	1715	1696	1.26
18	B₂	1331	1316	33.65
19	B₂	1196	1182	0.80
20	B₂	1053	1041	29.16
21	B₂	904	894	75.93

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	0.728	-0.950
C5	0.000	-0.728	-0.950
H6	-0.896	0.000	1.846
H7	0.896	0.000	1.846
H8	0.000	1.484	-1.736
H9	0.000	-1.484	-1.736

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3554	1.3554	2.2720	2.2720	1.1030	1.1030	3.2912	3.2912
N2	1.3554		1.9934	1.2626	2.1205	2.0582	2.0582	2.0771	3.1985
N3	1.3554	1.9934		2.1205	1.2626	2.0582	2.0582	3.1985	2.0771
C4	2.2720	1.2626	2.1205		1.4560	3.0248	3.0248	1.0902	2.3472
C5	2.2720	2.1205	1.2626	1.4560		3.0248	3.0248	2.3472	1.0902
H6	1.1030	2.0582	2.0582	3.0248	3.0248		1.7915	3.9788	3.9788
H7	1.1030	2.0582	2.0582	3.0248	3.0248	1.7915		3.9788	3.9788
H8	3.2912	2.0771	3.1985	1.0902	2.3472	3.9788	3.9788		2.9679
H9	3.2912	3.1985	2.0771	2.3472	1.0902	3.9788	3.9788	2.9679

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.377	C1	N3	C5	120.377
N2	C1	N3	94.671	N2	C1	H6	113.296
N2	C1	H7	113.296	N2	C4	C5	102.288
N2	C4	H8	123.809	N3	C1	H6	113.296
N3	C1	H7	113.296	N3	C5	C4	102.288
N3	C5	H9	123.809	C4	C5	H9	133.903
C5	C4	H8	133.903	H6	C1	H7	108.598

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

using model chemistry: PBEPBE/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	-0.328
2	N	-0.024
3	N	-0.024
4	C	-0.116
5	C	-0.116
6	H	0.190
7	H	0.190
8	H	0.113
9	H	0.113

<r²>	77.740
(<r²>)^1/2	8.817

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

using model chemistry: PBEPBE/TZVP

States and conformations

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