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	hartrees
Energy at 0K	-225.585655
Energy at 298.15K	-225.591652
HF Energy	-224.833810
Nuclear repulsion energy	162.593149

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3749	3526	79.48
2	A'	3346	3146	1.14
3	A'	3318	3120	0.67
4	A'	3314	3116	4.85
5	A'	1606	1510	12.03
6	A'	1559	1465	21.05
7	A'	1504	1414	14.87
8	A'	1403	1320	6.58
9	A'	1299	1222	0.82
10	A'	1193	1122	7.26
11	A'	1165	1096	1.60
12	A'	1115	1048	19.26
13	A'	1095	1030	30.82
14	A'	951	894	1.94
15	A'	916	862	6.74
16	A"	871	819	2.65
17	A"	835	785	33.62
18	A"	742	698	33.60
19	A"	687	646	2.38
20	A"	649	611	14.07
21	A"	504	474	88.65

Atom	x (Å)	y (Å)
N1	0.000	1.113
C2	-1.088	0.280
C3	1.123	0.305
N4	-0.750	-0.992
C5	0.637	-0.990
H6	-0.015	2.122
H7	-2.108	0.665
H8	2.131	0.711
H9	1.206	-1.918

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3699	1.3833	2.2345	2.1971	1.0094	2.1547	2.1690	3.2622
C2	1.3699		2.2108	1.3167	2.1424	2.1317	1.0900	3.2481	3.1776
C3	1.3833	2.2108		2.2776	1.3826	2.1439	3.2505	1.0875	2.2243
N4	2.2345	1.3167	2.2776		1.3868	3.1998	2.1429	3.3468	2.1641
C5	2.1971	2.1424	1.3826	1.3868		3.1795	3.2054	2.2639	1.0889
H6	1.0094	2.1317	2.1439	3.1998	3.1795		2.5502	2.5684	4.2206
H7	2.1547	1.0900	3.2505	2.1429	3.2054	2.5502		4.2394	4.2022
H8	2.1690	3.2481	1.0875	3.3468	2.2639	2.5684	4.2394		2.7870
H9	3.2622	3.1776	2.2243	2.1641	1.0889	4.2206	4.2022	2.7870

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	112.530	N1	C2	H7	121.891
N1	C3	C5	105.191	N1	C3	H8	122.320
C2	N1	C3	106.832	C2	N1	H6	126.594
C2	N4	C5	104.796	C3	N1	H6	126.574
C3	C5	N4	110.652	C3	C5	H9	127.925
N4	C2	H7	125.579	N4	C5	H9	121.423
C5	C3	H8	132.490

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

using model chemistry: MP3=FULL/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 (1H-Imidazole)

using model chemistry: MP3=FULL/cc-pVDZ

States and conformations

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