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	hartrees
Energy at 0K	-226.003971
Energy at 298.15K	-226.009895
HF Energy	-225.750477
Nuclear repulsion energy	160.039875

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3246	3122	8.66
2	A'	3223	3100	6.51
3	A'	3065	2948	2.42
4	A'	1622	1560	41.62
5	A'	1529	1470	9.82
6	A'	1396	1343	20.83
7	A'	1316	1266	25.98
8	A'	1301	1251	5.06
9	A'	1251	1204	5.07
10	A'	1038	998	53.56
11	A'	999	961	14.55
12	A'	946	910	2.99
13	A'	879	845	2.59
14	A'	875	841	12.51
15	A"	3107	2988	0.67
16	A"	1153	1109	0.48
17	A"	997	959	16.47
18	A"	959	922	0.85
19	A"	750	721	6.09
20	A"	565	543	20.96
21	A"	370	355	5.49

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		1.4318	2.3285	2.3131	1.2968	2.1813	3.0730	3.0730	2.0914
C2	1.4318		1.2919	2.1745	2.1430	1.0883	2.9380	2.9380	3.2003
N3	2.3285	1.2919		1.4613	2.3298	2.0972	2.1134	2.1134	3.3915
C4	2.3131	2.1745	1.4613		1.5011	3.2346	1.1012	1.1012	2.3219
C5	1.2968	2.1430	2.3298	1.5011		3.1648	2.1778	2.1778	1.0902
H6	2.1813	1.0883	2.0972	3.2346	3.1648		3.9410	3.9410	4.1747
H7	3.0730	2.9380	2.1134	1.1012	2.1778	3.9410		1.7711	2.7498
H8	3.0730	2.9380	2.1134	1.1012	2.1778	3.9410	1.7711		2.7498
H9	2.0914	3.2003	3.3915	2.3219	1.0902	4.1747	2.7498	2.7498

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.404	N1	C2	H6	119.273
N1	C5	C4	111.322	N1	C5	H9	122.128
C2	N1	C5	103.404	C2	N3	C4	104.166
N3	C2	H6	123.324	N3	C4	C5	103.704
N3	C4	H7	110.333	N3	C4	H8	110.333
C4	C5	H9	126.550	C5	C4	H7	112.719
C5	C4	H8	112.719	H7	C4	H8	107.060

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

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

States and conformations

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