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	hartrees
Energy at 0K	-225.592688
Energy at 298.15K	-225.598551
HF Energy	-224.810889
Nuclear repulsion energy	162.550008

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3653	3546
2	A'	3290	3193
3	A'	3266	3170
4	A'	3260	3165
5	A'	1581	1535
6	A'	1535	1490
7	A'	1475	1432
8	A'	1388	1347
9	A'	1297	1259
10	A'	1171	1137
11	A'	1167	1133
12	A'	1118	1086
13	A'	1092	1060
14	A'	942	914
15	A'	905	879
16	A"	816	792
17	A"	790	767
18	A"	694	673
19	A"	673	653
20	A"	628	609
21	A"	476	462

Atom	x (Å)	y (Å)
N1	0.000	1.108
C2	-1.092	0.283
C3	1.123	0.302
N4	-0.748	-0.992
C5	0.639	-0.984
H6	-0.011	2.121
H7	-2.108	0.664
H8	2.127	0.709
H9	1.203	-1.910

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3685	1.3829	2.2295	2.1875	1.0127	2.1538	2.1640	3.2492
C2	1.3685		2.2153	1.3208	2.1445	2.1319	1.0849	3.2466	3.1742
C3	1.3829	2.2153		2.2749	1.3743	2.1441	3.2513	1.0828	2.2132
N4	2.2295	1.3208	2.2749		1.3861	3.1989	2.1430	3.3401	2.1559
C5	2.1875	2.1445	1.3743	1.3861		3.1723	3.2026	2.2542	1.0845
H6	1.0127	2.1319	2.1441	3.1989	3.1723		2.5526	2.5624	4.2099
H7	2.1538	1.0849	3.2513	2.1430	3.2026	2.5526		4.2346	4.1936
H8	2.1640	3.2466	1.0828	3.3401	2.2542	2.5624	4.2346		2.7771
H9	3.2492	3.1742	2.2132	2.1559	1.0845	4.2099	4.1936	2.7771

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.984	N1	C2	H7	122.352
N1	C3	C5	105.006	N1	C3	H8	122.243
C2	N1	C3	107.243	C2	N1	H6	126.437
C2	N4	C5	104.766	C3	N1	H6	126.320
C3	C5	N4	111.001	C3	C5	H9	127.959
N4	C2	H7	125.664	N4	C5	H9	121.039
C5	C3	H8	132.751

All results from a given calculation for C₃H₄N₂ (1H-Imidazole)

using model chemistry: CCSD(T)=FULL/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 (1H-Imidazole)

using model chemistry: CCSD(T)=FULL/6-31G*

States and conformations

All results from a given calculation for C₃H₄N₂ (1H-Imidazole)