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	hartrees
Energy at 0K	-224.787588
Energy at 298.15K	-224.793666
HF Energy	-224.787588
Nuclear repulsion energy	165.973525

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3298	3148	7.88
2	A₁	3113	2972	1.41
3	A₁	1700	1623	20.78
4	A₁	1444	1379	20.12
5	A₁	1366	1304	2.04
6	A₁	1246	1189	9.29
7	A₁	1037	990	15.20
8	A₁	908	867	6.57
9	A₂	1183	1130	0.00
10	A₂	970	926	0.00
11	A₂	582	556	0.00
12	B₁	3160	3016	1.11
13	B₁	1015	969	21.89
14	B₁	864	825	8.93
15	B₁	385	368	50.32
16	B₂	3280	3131	10.45
17	B₂	1757	1678	0.23
18	B₂	1326	1266	8.79
19	B₂	1262	1205	1.48
20	B₂	1081	1032	32.28
21	B₂	973	929	94.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.214
N2	0.000	0.998	0.282
N3	0.000	-0.998	0.282
C4	0.000	0.736	-0.951
C5	0.000	-0.736	-0.951
H6	-0.898	0.000	1.836
H7	0.898	0.000	1.836
H8	0.000	1.464	-1.745
H9	0.000	-1.464	-1.745

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3660	1.3660	2.2871	2.2871	1.0921	1.0921	3.3015	3.3015
N2	1.3660		1.9955	1.2599	2.1274	2.0539	2.0539	2.0791	3.1884
N3	1.3660	1.9955		2.1274	1.2599	2.0539	2.0539	3.1884	2.0791
C4	2.2871	1.2599	2.1274		1.4725	3.0193	3.0193	1.0769	2.3392
C5	2.2871	2.1274	1.2599	1.4725		3.0193	3.0193	2.3392	1.0769
H6	1.0921	2.0539	2.0539	3.0193	3.0193		1.7957	3.9714	3.9714
H7	1.0921	2.0539	2.0539	3.0193	3.0193	1.7957		3.9714	3.9714
H8	3.3015	2.0791	3.1884	1.0769	2.3392	3.9714	3.9714		2.9283
H9	3.3015	3.1884	2.0791	2.3392	1.0769	3.9714	3.9714	2.9283

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	121.098	C1	N3	C5	121.098
N2	C1	N3	93.847	N2	C1	H6	112.880
N2	C1	H7	112.880	N2	C4	C5	101.979
N2	C4	H8	125.497	N3	C1	H6	112.880
N3	C1	H7	112.880	N3	C5	C4	101.979
N3	C5	H9	125.497	C4	C5	H9	132.524
C5	C4	H8	132.524	H6	C1	H7	110.600

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

using model chemistry: mPW1PW91/3-21G

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	-0.108
2	N	-0.516
3	N	-0.516
4	C	0.013
5	C	0.013
6	H	0.311
7	H	0.311
8	H	0.246
9	H	0.246

<r²>	77.597
(<r²>)^1/2	8.809

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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