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	hartrees
Energy at 0K	-225.992535
Energy at 298.15K	-225.998483
HF Energy	-225.750189
Nuclear repulsion energy	163.062410

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3708	3708	56.89
2	A'	3329	3329	1.71
3	A'	3301	3301	0.70
4	A'	3298	3298	6.73
5	A'	1578	1578	11.23
6	A'	1530	1530	18.49
7	A'	1466	1466	17.73
8	A'	1390	1390	8.96
9	A'	1300	1300	0.62
10	A'	1177	1177	4.87
11	A'	1165	1165	2.58
12	A'	1113	1113	17.18
13	A'	1091	1091	33.37
14	A'	945	945	1.64
15	A'	906	906	7.86
16	A"	854	854	6.89
17	A"	804	804	31.92
18	A"	721	721	22.62
19	A"	683	683	2.18
20	A"	644	644	18.06
21	A"	512	512	95.22

Atom	x (Å)	y (Å)
N1	0.000	1.106
C2	-1.090	0.282
C3	1.120	0.301
N4	-0.743	-0.989
C5	0.636	-0.983
H6	-0.010	2.112
H7	-2.099	0.663
H8	2.117	0.706
H9	1.199	-1.902

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3663	1.3791	2.2224	2.1833	1.0064	2.1455	2.1548	3.2381
C2	1.3663		2.2101	1.3171	2.1396	2.1251	1.0786	3.2353	3.1640
C3	1.3791	2.2101		2.2662	1.3723	2.1348	3.2395	1.0763	2.2045
N4	2.2224	1.3171	2.2662		1.3790	3.1864	2.1367	3.3249	2.1467
C5	2.1833	2.1396	1.3723	1.3790		3.1617	3.1918	2.2466	1.0781
H6	1.0064	2.1251	2.1348	3.1864	3.1617		2.5428	2.5502	4.1924
H7	2.1455	1.0786	3.2395	2.1367	3.1918	2.5428		4.2168	4.1783
H8	2.1548	3.2353	1.0763	3.3249	2.2466	2.5502	4.2168		2.7647
H9	3.2381	3.1640	2.2045	2.1467	1.0781	4.1924	4.1783	2.7647

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.820	N1	C2	H7	122.249
N1	C3	C5	105.028	N1	C3	H8	122.215
C2	N1	C3	107.223	C2	N1	H6	126.510
C2	N4	C5	105.024	C3	N1	H6	126.268
C3	C5	N4	110.906	C3	C5	H9	127.809
N4	C2	H7	125.932	N4	C5	H9	121.285
C5	C3	H8	132.757

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

using model chemistry: B2PLYP/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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Number	Element	Mulliken
1	N	-0.502
2	C	0.249
3	C	0.050
4	N	-0.438
5	C	0.009
6	H	0.281
7	H	0.123
8	H	0.123
9	H	0.105

	x	y	z	Total
	1.137	3.580	0.000	3.757
CHELPG
AIM
ESP

	x	y	z
x	7.025	-0.200	0.000
y	-0.200	6.776	0.000
z	0.000	0.000	2.607

<r²>	79.764
(<r²>)^1/2	8.931

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

using model chemistry: B2PLYP/6-31G**

States and conformations

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