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	hartrees
Energy at 0K	-225.637155
Energy at 298.15K	-225.643006
HF Energy	-224.823419
Nuclear repulsion energy	158.638026

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3235	3161
2	A'	3213	3139
3	A'	3064	2994
4	A'	1621	1583
5	A'	1536	1501
6	A'	1458	1424
7	A'	1330	1300
8	A'	1317	1287
9	A'	1283	1253
10	A'	1033	1009
11	A'	999	976
12	A'	957	935
13	A'	873	852
14	A'	868	848
15	A"	3110	3038
16	A"	1169	1142
17	A"	1005	981
18	A"	930	909
19	A"	756	738
20	A"	556	543
21	A"	363	355

Atom	x (Å)	y (Å)	z (Å)
N1	-1.216	0.366	0.000
C2	0.000	1.150	0.000
N3	1.135	0.506	0.000
C4	0.739	-0.914	0.000
C5	-0.773	-0.866	0.000
H6	-0.069	2.242	0.000
H7	1.150	-1.422	0.894
H8	1.150	-1.422	-0.894
H9	-1.453	-1.726	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4471	2.3554	2.3374	1.3094	2.1990	3.0976	3.0976	2.1058
C2	1.4471		1.3047	2.1926	2.1593	1.0943	2.9557	2.9557	3.2225
N3	2.3554	1.3047		1.4745	2.3503	2.1125	2.1253	2.1253	3.4176
C4	2.3374	2.1926	1.4745		1.5132	3.2582	1.1069	1.1069	2.3375
C5	1.3094	2.1593	2.3503	1.5132		3.1869	2.1924	2.1924	1.0963
H6	2.1990	1.0943	2.1125	3.2582	3.1869		3.9636	3.9636	4.2028
H7	3.0976	2.9557	2.1253	1.1069	2.1924	3.9636		1.7874	2.7686
H8	3.0976	2.9557	2.1253	1.1069	2.1924	3.9636	1.7874		2.7686
H9	2.1058	3.2225	3.4176	2.3375	1.0963	4.2028	2.7686	2.7686

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.634	N1	C2	H6	119.178
N1	C5	C4	111.602	N1	C5	H9	121.925
C2	N1	C5	103.022	C2	N3	C4	104.001
N3	C2	H6	123.188	N3	C4	C5	103.741
N3	C4	H7	110.020	N3	C4	H8	110.020
C4	C5	H9	126.473	C5	C4	H7	112.675
C5	C4	H8	112.675	H7	C4	H8	107.678

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

using model chemistry: MP4/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: MP4/aug-cc-pVDZ

States and conformations

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