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	hartrees
Energy at 0K	-225.731934
Energy at 298.15K	-225.737486
HF Energy	-224.884482
Nuclear repulsion energy	163.338713

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3683	3509	76.55
2	A'	3330	3173	0.59
3	A'	3306	3150	0.62
4	A'	3303	3147	3.26
5	A'	1550	1476	7.29
6	A'	1514	1443	21.10
7	A'	1467	1398	19.05
8	A'	1379	1314	8.15
9	A'	1295	1234	1.11
10	A'	1185	1129	4.09
11	A'	1163	1108	4.02
12	A'	1114	1061	26.12
13	A'	1093	1042	27.80
14	A'	944	899	2.06
15	A'	908	865	5.66
16	A"	751	715	77.90
17	A"	707	673	17.30
18	A"	665	634	4.03
19	A"	638	608	1.31
20	A"	553	527	45.32
21	A"	271	258	49.48

Atom	x (Å)	y (Å)
N1	0.000	1.103
C2	-1.088	0.282
C3	1.116	0.304
N4	-0.739	-0.990
C5	0.634	-0.982
H6	-0.012	2.110
H7	-2.096	0.661
H8	2.112	0.708
H9	1.199	-1.898

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3631	1.3725	2.2193	2.1788	1.0075	2.1425	2.1490	3.2312
C2	1.3631		2.2049	1.3191	2.1367	2.1211	1.0766	3.2292	3.1598
C3	1.3725	2.2049		2.2622	1.3733	2.1296	3.2323	1.0750	2.2037
N4	2.2193	1.3191	2.2622		1.3737	3.1841	2.1367	3.3190	2.1402
C5	2.1788	2.1367	1.3733	1.3737		3.1587	3.1865	2.2451	1.0761
H6	1.0075	2.1211	2.1296	3.1841	3.1587		2.5386	2.5456	4.1870
H7	2.1425	1.0766	3.2323	2.1367	3.1865	2.5386		4.2091	4.1717
H8	2.1490	3.2292	1.0750	3.3190	2.2451	2.5456	4.2091		2.7617
H9	3.2312	3.1598	2.2037	2.1402	1.0761	4.1870	4.1717	2.7617

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.660	N1	C2	H7	122.419
N1	C3	C5	105.033	N1	C3	H8	122.349
C2	N1	C3	107.414	C2	N1	H6	126.306
C2	N4	C5	105.009	C3	N1	H6	126.281
C3	C5	N4	110.884	C3	C5	H9	127.824
N4	C2	H7	125.920	N4	C5	H9	121.292
C5	C3	H8	132.618

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

using model chemistry: MP2=FULL/TZVP

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: MP2=FULL/TZVP

States and conformations

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