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	hartrees
Energy at 0K	-224.931411
Energy at 298.15K	-224.937368
HF Energy	-224.931411
Nuclear repulsion energy	167.281031

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3131	3101	16.31
2	A₁	2979	2950	2.49
3	A₁	1689	1673	16.10
4	A₁	1381	1368	0.00
5	A₁	1309	1296	49.77
6	A₁	1244	1232	9.06
7	A₁	1030	1021	2.15
8	A₁	913	904	13.95
9	A₂	1095	1085	0.00
10	A₂	887	879	0.00
11	A₂	545	540	0.00
12	B₁	3014	2986	3.69
13	B₁	953	944	17.95
14	B₁	797	789	7.64
15	B₁	381	377	42.53
16	B₂	3117	3087	5.62
17	B₂	1759	1742	0.77
18	B₂	1352	1339	37.91
19	B₂	1181	1170	0.24
20	B₂	1055	1045	24.28
21	B₂	917	908	87.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.188
N2	0.000	0.995	0.283
N3	0.000	-0.995	0.283
C4	0.000	0.722	-0.941
C5	0.000	-0.722	-0.941
H6	-0.895	0.000	1.837
H7	0.895	0.000	1.837
H8	0.000	1.478	-1.731
H9	0.000	-1.478	-1.731

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3451	1.3451	2.2481	2.2481	1.1057	1.1057	3.2721	3.2721
N2	1.3451		1.9909	1.2546	2.1090	2.0512	2.0512	2.0715	3.1903
N3	1.3451	1.9909		2.1090	1.2546	2.0512	2.0512	3.1903	2.0715
C4	2.2481	1.2546	2.1090		1.4434	3.0071	3.0071	1.0939	2.3377
C5	2.2481	2.1090	1.2546	1.4434		3.0071	3.0071	2.3377	1.0939
H6	1.1057	2.0512	2.0512	3.0071	3.0071		1.7897	3.9651	3.9651
H7	1.1057	2.0512	2.0512	3.0071	3.0071	1.7897		3.9651	3.9651
H8	3.2721	2.0715	3.1903	1.0939	2.3377	3.9651	3.9651		2.9569
H9	3.2721	3.1903	2.0715	2.3377	1.0939	3.9651	3.9651	2.9569

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	119.664	C1	N3	C5	119.664
N2	C1	N3	95.469	N2	C1	H6	113.272
N2	C1	H7	113.272	N2	C4	C5	102.602
N2	C4	H8	123.631	N3	C1	H6	113.272
N3	C1	H7	113.272	N3	C5	C4	102.602
N3	C5	H9	123.631	C4	C5	H9	133.767
C5	C4	H8	133.767	H6	C1	H7	108.048

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

using model chemistry: SVWN/6-311G*

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	-0.326
2	N	-0.223
3	N	-0.223
4	C	-0.146
5	C	-0.146
6	H	0.297
7	H	0.297
8	H	0.235
9	H	0.235

<r²>	76.766
(<r²>)^1/2	8.762

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

using model chemistry: SVWN/6-311G*

States and conformations

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