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	hartrees
Energy at 0K	-224.972982
Energy at 298.15K	-224.978943
HF Energy	-224.972982
Nuclear repulsion energy	167.397119

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3132	3103	10.74
2	A₁	2967	2939	5.95
3	A₁	1671	1656	18.05
4	A₁	1374	1361	0.74
5	A₁	1281	1269	55.01
6	A₁	1239	1227	4.09
7	A₁	1027	1017	0.95
8	A₁	915	906	10.54
9	A₂	1078	1068	0.00
10	A₂	896	888	0.00
11	A₂	543	538	0.00
12	B₁	3001	2973	9.30
13	B₁	940	931	20.83
14	B₁	796	789	4.08
15	B₁	378	374	40.63
16	B₂	3119	3090	1.61
17	B₂	1746	1729	0.67
18	B₂	1343	1331	38.63
19	B₂	1175	1164	0.16
20	B₂	1045	1035	24.94
21	B₂	913	904	79.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.187
N2	0.000	0.995	0.283
N3	0.000	-0.995	0.283
C4	0.000	0.720	-0.941
C5	0.000	-0.720	-0.941
H6	-0.894	0.000	1.837
H7	0.894	0.000	1.837
H8	0.000	1.471	-1.733
H9	0.000	-1.471	-1.733

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3448	1.3448	2.2466	2.2466	1.1047	1.1047	3.2696	3.2696
N2	1.3448		1.9908	1.2546	2.1072	2.0501	2.0501	2.0712	3.1852
N3	1.3448	1.9908		2.1072	1.2546	2.0501	2.0501	3.1852	2.0712
C4	2.2466	1.2546	2.1072		1.4397	3.0053	3.0053	1.0913	2.3293
C5	2.2466	2.1072	1.2546	1.4397		3.0053	3.0053	2.3293	1.0913
H6	1.1047	2.0501	2.0501	3.0053	3.0053		1.7873	3.9627	3.9627
H7	1.1047	2.0501	2.0501	3.0053	3.0053	1.7873		3.9627	3.9627
H8	3.2696	2.0712	3.1852	1.0913	2.3293	3.9627	3.9627		2.9414
H9	3.2696	3.1852	2.0712	2.3293	1.0913	3.9627	3.9627	2.9414

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	119.564	C1	N3	C5	119.564
N2	C1	N3	95.497	N2	C1	H6	113.283
N2	C1	H7	113.283	N2	C4	C5	102.688
N2	C4	H8	123.838	N3	C1	H6	113.283
N3	C1	H7	113.283	N3	C5	C4	102.688
N3	C5	H9	123.838	C4	C5	H9	133.474
C5	C4	H8	133.474	H6	C1	H7	107.990

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

using model chemistry: LSDA/aug-cc-pVTZ

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	-0.007
2	N	-0.423
3	N	-0.423
4	C	-0.245
5	C	-0.245
6	H	0.250
7	H	0.250
8	H	0.422
9	H	0.422

<r²>	77.019
(<r²>)^1/2	8.776

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

using model chemistry: LSDA/aug-cc-pVTZ

States and conformations

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