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	hartrees
Energy at 0K	-224.904933
Energy at 298.15K	-224.911060
HF Energy	-224.904933
Nuclear repulsion energy	162.108658

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3640	3474	65.11
2	A'	3348	3196	0.68
3	A'	3323	3172	0.01
4	A'	3320	3170	2.86
5	A'	1551	1480	22.11
6	A'	1483	1416	6.47
7	A'	1415	1350	12.02
8	A'	1346	1285	10.76
9	A'	1291	1233	0.77
10	A'	1168	1115	0.80
11	A'	1129	1078	16.73
12	A'	1106	1055	15.59
13	A'	1068	1019	27.47
14	A'	971	927	3.55
15	A'	928	886	10.61
16	A"	934	892	2.84
17	A"	868	829	24.24
18	A"	790	754	38.21
19	A"	693	662	2.67
20	A"	674	644	150.61
21	A"	655	626	40.17

Atom	x (Å)	y (Å)
N1	0.000	1.110
C2	-1.108	0.293
C3	1.128	0.291
N4	-0.748	-0.979
C5	0.649	-0.997
H6	0.001	2.119
H7	-2.115	0.672
H8	2.128	0.683
H9	1.207	-1.916

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3764	1.3937	2.2182	2.2042	1.0094	2.1597	2.1701	3.2573
C2	1.3764		2.2355	1.3213	2.1790	2.1365	1.0764	3.2589	3.1989
C3	1.3937	2.2355		2.2647	1.3739	2.1478	3.2650	1.0741	2.2082
N4	2.2182	1.3213	2.2647		1.3966	3.1869	2.1435	3.3211	2.1673
C5	2.2042	2.1790	1.3739	1.3966		3.1827	3.2286	2.2382	1.0750
H6	1.0094	2.1365	2.1478	3.1869	3.1827		2.5630	2.5665	4.2114
H7	2.1597	1.0764	3.2650	2.1435	3.2286	2.5630		4.2427	4.2107
H8	2.1701	3.2589	1.0741	3.3211	2.2382	2.5665	4.2427		2.7575
H9	3.2573	3.1989	2.2082	2.1673	1.0750	4.2114	4.2107	2.7575

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	110.603	N1	C2	H7	122.937
N1	C3	C5	105.578	N1	C3	H8	122.601
C2	N1	C3	107.604	C2	N1	H6	126.449
C2	N4	C5	106.558	C3	N1	H6	125.947
C3	C5	N4	109.657	C3	C5	H9	128.347
N4	C2	H7	126.460	N4	C5	H9	121.996
C5	C3	H8	131.821

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

using model chemistry: mPW1PW91/3-21G

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	-0.743
2	C	0.271
3	C	0.013
4	N	-0.522
5	C	-0.097
6	H	0.350
7	H	0.254
8	H	0.243
9	H	0.230

	x	y	z	Total
	1.226	3.714	0.000	3.911
CHELPG
AIM
ESP

	x	y	z
x	6.508	-0.262	0.000
y	-0.262	6.218	0.000
z	0.000	0.000	1.913

<r²>	80.458
(<r²>)^1/2	8.970

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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