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	hartrees
Energy at 0K	-226.003969
Energy at 298.15K
HF Energy	-225.750474
Nuclear repulsion energy	160.041165

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3245	3123	8.66
2	A'	3222	3101	6.51
3	A'	3064	2949	2.42
4	A'	1622	1560	41.61
5	A'	1528	1471	9.83
6	A'	1396	1343	20.86
7	A'	1316	1267	26.02
8	A'	1301	1252	5.01
9	A'	1251	1204	5.06
10	A'	1038	999	53.39
11	A'	999	962	14.72
12	A'	946	910	3.00
13	A'	879	846	2.53
14	A'	875	842	12.56
15	A"	3106	2989	0.67
16	A"	1153	1109	0.48
17	A"	997	959	16.47
18	A"	959	923	0.83
19	A"	750	722	6.10
20	A"	565	544	20.96
21	A"	370	356	5.50

Atom	x (Å)	y (Å)	z (Å)
N1	-1.202	0.363	0.000
C2	0.000	1.142	0.000
N3	1.123	0.502	0.000
C4	0.732	-0.906	0.000
C5	-0.768	-0.859	0.000
H6	-0.069	2.228	0.000
H7	1.142	-1.417	0.886
H8	1.142	-1.417	-0.886
H9	-1.445	-1.714	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4317	2.3284	2.3131	1.2968	2.1813	3.0729	3.0729	2.0914
C2	1.4317		1.2919	2.1746	2.1430	1.0883	2.9380	2.9380	3.2003
N3	2.3284	1.2919		1.4614	2.3298	2.0972	2.1134	2.1134	3.3915
C4	2.3131	2.1746	1.4614		1.5010	3.2346	1.1012	1.1012	2.3218
C5	1.2968	2.1430	2.3298	1.5010		3.1648	2.1777	2.1777	1.0902
H6	2.1813	1.0883	2.0972	3.2346	3.1648		3.9410	3.9410	4.1747
H7	3.0729	2.9380	2.1134	1.1012	2.1777	3.9410		1.7711	2.7498
H8	3.0729	2.9380	2.1134	1.1012	2.1777	3.9410	1.7711		2.7498
H9	2.0914	3.2003	3.3915	2.3218	1.0902	4.1747	2.7498	2.7498

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.401	N1	C2	H6	119.276
N1	C5	C4	111.321	N1	C5	H9	122.126
C2	N1	C5	103.407	C2	N3	C4	104.167
N3	C2	H6	123.323	N3	C4	C5	103.704
N3	C4	H7	110.331	N3	C4	H8	110.331
C4	C5	H9	126.553	C5	C4	H7	112.721
C5	C4	H8	112.721	H7	C4	H8	107.060

All results from a given calculation for C₃H₄N₂ (4H-Imidazole)

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVDZ

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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All results from a given calculation for C3H4N2 (4H-Imidazole)

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₄N₂ (4H-Imidazole)