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	hartrees
Energy at 0K	-226.037084
Energy at 298.15K	-226.043063
HF Energy	-225.761254
Nuclear repulsion energy	163.338045

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3698	3531	59.92
2	A'	3312	3163	1.34
3	A'	3284	3136	0.26
4	A'	3282	3134	4.93
5	A'	1560	1490	12.14
6	A'	1514	1446	15.29
7	A'	1447	1381	16.38
8	A'	1373	1311	7.89
9	A'	1291	1233	0.51
10	A'	1169	1117	4.76
11	A'	1159	1107	2.27
12	A'	1108	1058	15.73
13	A'	1085	1036	32.88
14	A'	944	902	1.31
15	A'	905	864	9.19
16	A"	862	824	6.00
17	A"	818	781	28.45
18	A"	732	699	21.45
19	A"	688	657	2.13
20	A"	650	620	14.91
21	A"	528	504	84.22

Atom	x (Å)	y (Å)
N1	0.000	1.103
C2	-1.088	0.282
C3	1.118	0.300
N4	-0.742	-0.986
C5	0.635	-0.982
H6	-0.009	2.108
H7	-2.096	0.665
H8	2.113	0.708
H9	1.197	-1.902

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3628	1.3767	2.2173	2.1801	1.0047	2.1410	2.1494	3.2345
C2	1.3628		2.2059	1.3148	2.1373	2.1203	1.0780	3.2290	3.1609
C3	1.3767	2.2059		2.2615	1.3701	2.1307	3.2344	1.0755	2.2028
N4	2.2173	1.3148	2.2615		1.3773	3.1797	2.1349	3.3202	2.1446
C5	2.1801	2.1373	1.3701	1.3773		3.1567	3.1891	2.2456	1.0775
H6	1.0047	2.1203	2.1307	3.1797	3.1567		2.5368	2.5420	4.1870
H7	2.1410	1.0780	3.2344	2.1349	3.1891	2.5368		4.2088	4.1749
H8	2.1494	3.2290	1.0755	3.3202	2.2456	2.5420	4.2088		2.7660
H9	3.2345	3.1609	2.2028	2.1446	1.0775	4.1870	4.1749	2.7660

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

using model chemistry: B2PLYP/6-31G(2df,p)

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: B2PLYP/6-31G(2df,p)

States and conformations

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