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	hartrees
Energy at 0K	-225.628464
Energy at 298.15K	-225.634465
HF Energy	-224.846110
Nuclear repulsion energy	162.324823

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3737	3737	75.89
2	A'	3336	3336	1.17
3	A'	3311	3311	0.50
4	A'	3307	3307	3.24
5	A'	1586	1586	9.44
6	A'	1534	1534	27.09
7	A'	1483	1483	17.07
8	A'	1388	1388	5.51
9	A'	1290	1290	0.46
10	A'	1173	1173	6.90
11	A'	1157	1157	1.69
12	A'	1110	1110	15.27
13	A'	1086	1086	36.06
14	A'	947	947	1.60
15	A'	911	911	5.59
16	A"	865	865	2.56
17	A"	830	830	40.84
18	A"	740	740	44.65
19	A"	679	679	2.07
20	A"	642	642	14.42
21	A"	528	528	87.05

Atom	x (Å)	y (Å)
N1	0.000	1.110
C2	-1.094	0.285
C3	1.125	0.304
N4	-0.748	-0.991
C5	0.639	-0.990
H6	-0.015	2.117
H7	-2.110	0.667
H8	2.131	0.708
H9	1.207	-1.915

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3699	1.3839	2.2295	2.1949	1.0071	2.1559	2.1690	3.2569
C2	1.3699		2.2188	1.3214	2.1513	2.1258	1.0857	3.2527	3.1834
C3	1.3839	2.2188		2.2768	1.3822	2.1416	3.2552	1.0844	2.2206
N4	2.2295	1.3214	2.2768		1.3871	3.1925	2.1451	3.3430	2.1629
C5	2.1949	2.1513	1.3822	1.3871		3.1749	3.2097	2.2605	1.0856
H6	1.0071	2.1258	2.1416	3.1925	3.1749		2.5476	2.5676	4.2131
H7	2.1559	1.0857	3.2552	2.1451	3.2097	2.5476		4.2416	4.2036
H8	2.1690	3.2527	1.0844	3.3430	2.2605	2.5676	4.2416		2.7810
H9	3.2569	3.1834	2.2206	2.1629	1.0856	4.2131	4.2036	2.7810

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.861	N1	C2	H7	122.375
N1	C3	C5	105.030	N1	C3	H8	122.520
C2	N1	C3	107.363	C2	N1	H6	126.164
C2	N4	C5	105.145	C3	N1	H6	126.474
C3	C5	N4	110.601	C3	C5	H9	127.859
N4	C2	H7	125.764	N4	C5	H9	121.540
C5	C3	H8	132.450

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

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

using model chemistry: MP3=FULL/aug-cc-pVDZ

States and conformations

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