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	hartrees
Energy at 0K	-225.522864
Energy at 298.15K	-225.528807
HF Energy	-224.794652
Nuclear repulsion energy	160.137581

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3259	3078	13.41
2	A'	3236	3056	8.50
3	A'	3085	2913	2.48
4	A'	1698	1604	33.66
5	A'	1616	1526	10.24
6	A'	1479	1396	13.07
7	A'	1356	1281	22.68
8	A'	1346	1271	7.97
9	A'	1308	1235	3.87
10	A'	1053	994	57.33
11	A'	1022	965	7.47
12	A'	973	918	2.00
13	A'	892	842	6.53
14	A'	885	835	10.37
15	A"	3128	2954	3.01
16	A"	1190	1124	0.25
17	A"	1030	972	13.60
18	A"	959	906	0.02
19	A"	777	734	6.48
20	A"	564	533	24.27
21	A"	373	352	6.19

Atom	x (Å)	y (Å)	z (Å)
N1	-1.207	0.356	0.000
C2	0.000	1.139	0.000
N3	1.120	0.508	0.000
C4	0.736	-0.905	0.000
C5	-0.766	-0.857	0.000
H6	-0.074	2.223	0.000
H7	1.147	-1.410	0.885
H8	1.147	-1.410	-0.885
H9	-1.434	-1.716	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4384	2.3322	2.3167	1.2909	2.1835	3.0730	3.0730	2.0847
C2	1.4384		1.2859	2.1722	2.1378	1.0867	2.9317	2.9317	3.1947
N3	2.3322	1.2859		1.4637	2.3282	2.0903	2.1122	2.1122	3.3866
C4	2.3167	2.1722	1.4637		1.5032	3.2311	1.0988	1.0988	2.3171
C5	1.2909	2.1378	2.3282	1.5032		3.1567	2.1791	2.1791	1.0882
H6	2.1835	1.0867	2.0903	3.2311	3.1567		3.9334	3.9334	4.1671
H7	3.0730	2.9317	2.1122	1.0988	2.1791	3.9334		1.7708	2.7456
H8	3.0730	2.9317	2.1122	1.0988	2.1791	3.9334	1.7708		2.7456
H9	2.0847	3.1947	3.3866	2.3171	1.0882	4.1671	2.7456	2.7456

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.647	N1	C2	H6	119.046
N1	C5	C4	111.793	N1	C5	H9	122.162
C2	N1	C5	102.987	C2	N3	C4	104.189
N3	C2	H6	123.307	N3	C4	C5	103.385
N3	C4	H7	110.217	N3	C4	H8	110.217
C4	C5	H9	126.046	C5	C4	H7	112.824
C5	C4	H8	112.824	H7	C4	H8	107.368

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

using model chemistry: CCSD/6-31G*

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: CCSD/6-31G*

States and conformations

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