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	hartrees
Energy at 0K	-225.568782
Energy at 298.15K	-225.574760
HF Energy	-224.822514
Nuclear repulsion energy	163.267501

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3781	3545	72.87
2	A'	3366	3156	2.32
3	A'	3337	3129	0.34
4	A'	3335	3127	8.02
5	A'	1627	1525	11.76
6	A'	1576	1477	25.23
7	A'	1520	1425	24.13
8	A'	1426	1337	9.26
9	A'	1327	1244	0.71
10	A'	1193	1118	8.78
11	A'	1189	1115	0.68
12	A'	1139	1068	13.45
13	A'	1113	1043	34.27
14	A'	957	897	1.69
15	A'	920	862	6.56
16	A"	857	803	4.78
17	A"	828	777	31.46
18	A"	733	687	27.74
19	A"	686	643	2.45
20	A"	642	602	21.44
21	A"	503	472	102.05

Atom	x (Å)	y (Å)
N1	0.000	1.107
C2	-1.087	0.280
C3	1.119	0.300
N4	-0.746	-0.986
C5	0.637	-0.983
H6	-0.012	2.111
H7	-2.096	0.661
H8	2.117	0.701
H9	1.199	-1.902

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3660	1.3801	2.2227	2.1857	1.0040	2.1431	2.1558	3.2394
C2	1.3660		2.2066	1.3119	2.1380	2.1231	1.0784	3.2319	3.1608
C3	1.3801	2.2066		2.2659	1.3708	2.1358	3.2356	1.0755	2.2032
N4	2.2227	1.3119	2.2659		1.3835	3.1834	2.1300	3.3235	2.1501
C5	2.1857	2.1380	1.3708	1.3835		3.1621	3.1900	2.2421	1.0768
H6	1.0040	2.1231	2.1358	3.1834	3.1621		2.5387	2.5542	4.1921
H7	2.1431	1.0784	3.2356	2.1300	3.1900	2.5387		4.2134	4.1748
H8	2.1558	3.2319	1.0755	3.3235	2.2421	2.5542	4.2134		2.7599
H9	3.2394	3.1608	2.2032	2.1501	1.0768	4.1921	4.1748	2.7599

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	112.191	N1	C2	H7	122.061
N1	C3	C5	105.222	N1	C3	H8	122.298
C2	N1	C3	106.934	C2	N1	H6	126.554
C2	N4	C5	104.943	C3	N1	H6	126.512
C3	C5	N4	110.710	C3	C5	H9	127.951
N4	C2	H7	125.749	N4	C5	H9	121.339
C5	C3	H8	132.480

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

using model chemistry: CCD/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: CCD/6-31G**

States and conformations

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