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	hartrees
Energy at 0K	-225.605239
Energy at 298.15K	-225.611172
HF Energy	-224.831138
Nuclear repulsion energy	163.262172

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3798	3538	82.16
2	A'	3385	3154	1.33
3	A'	3362	3132	0.72
4	A'	3358	3129	3.78
5	A'	1620	1510	11.92
6	A'	1567	1460	29.69
7	A'	1511	1407	21.72
8	A'	1421	1324	7.83
9	A'	1327	1236	1.03
10	A'	1192	1110	7.89
11	A'	1188	1107	1.02
12	A'	1137	1059	17.45
13	A'	1111	1035	39.83
14	A'	959	893	2.20
15	A'	923	860	4.88
16	A"	842	784	7.46
17	A"	819	763	54.09
18	A"	723	673	42.92
19	A"	675	629	2.73
20	A"	629	586	22.26
21	A"	471	439	93.62

Atom	x (Å)	y (Å)
N1	0.000	1.105
C2	-1.089	0.283
C3	1.119	0.300
N4	-0.744	-0.986
C5	0.637	-0.983
H6	-0.014	2.107
H7	-2.095	0.659
H8	2.115	0.700
H9	1.198	-1.899

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3643	1.3780	2.2188	2.1828	1.0022	2.1419	2.1531	3.2335
C2	1.3643		2.2078	1.3144	2.1400	2.1174	1.0744	3.2305	3.1600
C3	1.3780	2.2078		2.2634	1.3710	2.1322	3.2339	1.0728	2.2006
N4	2.2188	1.3144	2.2634		1.3805	3.1774	2.1287	3.3182	2.1453
C5	2.1828	2.1400	1.3710	1.3805		3.1576	3.1874	2.2396	1.0738
H6	1.0022	2.1174	2.1322	3.1774	3.1576		2.5353	2.5515	4.1848
H7	2.1419	1.0744	3.2339	2.1287	3.1874	2.5353		4.2099	4.1694
H8	2.1531	3.2305	1.0728	3.3182	2.2396	2.5515	4.2099		2.7556
H9	3.2335	3.1600	2.2006	2.1453	1.0738	4.1848	4.1694	2.7556

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.835	N1	C2	H7	122.431
N1	C3	C5	105.123	N1	C3	H8	122.435
C2	N1	C3	107.231	C2	N1	H6	126.266
C2	N4	C5	105.113	C3	N1	H6	126.503
C3	C5	N4	110.697	C3	C5	H9	127.931
N4	C2	H7	125.733	N4	C5	H9	121.372
C5	C3	H8	132.442

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

using model chemistry: MP3=FULL/6-31+G**

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/6-31+G**

States and conformations

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