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	hartrees
Energy at 0K	-225.980963
Energy at 298.15K	-225.986853
HF Energy	-225.980963
Nuclear repulsion energy	161.950215

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3559	3537	37.14
2	A'	3214	3194	1.49
3	A'	3190	3171	1.06
4	A'	3183	3164	3.69
5	A'	1503	1494	7.35
6	A'	1454	1445	18.35
7	A'	1398	1390	10.18
8	A'	1332	1324	5.27
9	A'	1230	1222	0.50
10	A'	1150	1143	3.01
11	A'	1107	1100	3.92
12	A'	1065	1058	25.72
13	A'	1044	1038	25.51
14	A'	910	904	1.51
15	A'	868	863	7.86
16	A"	825	820	7.38
17	A"	770	766	44.86
18	A"	698	694	34.12
19	A"	662	658	1.51
20	A"	629	625	14.86
21	A"	540	537	77.11

Atom	x (Å)	y (Å)
N1	0.000	1.111
C2	-1.098	0.285
C3	1.126	0.305
N4	-0.745	-0.995
C5	0.638	-0.991
H6	-0.008	2.128
H7	-2.121	0.669
H8	2.136	0.719
H9	1.211	-1.922

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3739	1.3843	2.2335	2.1965	1.0174	2.1663	2.1716	3.2657
C2	1.3739		2.2244	1.3279	2.1551	2.1412	1.0925	3.2632	3.1945
C3	1.3843	2.2244		2.2786	1.3853	2.1467	3.2674	1.0913	2.2294
N4	2.2335	1.3279	2.2786		1.3834	3.2088	2.1595	3.3524	2.1646
C5	2.1965	2.1551	1.3853	1.3834		3.1854	3.2204	2.2732	1.0932
H6	1.0174	2.1412	2.1467	3.2088	3.1854		2.5674	2.5657	4.2298
H7	2.1663	1.0925	3.2674	2.1595	3.2204	2.5674		4.2572	4.2211
H8	2.1716	3.2632	1.0913	3.3524	2.2732	2.5657	4.2572		2.7987
H9	3.2657	3.1945	2.2294	2.1646	1.0932	4.2298	4.2211	2.7987

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.507	N1	C2	H7	122.474
N1	C3	C5	104.949	N1	C3	H8	122.165
C2	N1	C3	107.503	C2	N1	H6	126.475
C2	N4	C5	105.263	C3	N1	H6	126.022
C3	C5	N4	110.778	C3	C5	H9	127.800
N4	C2	H7	126.019	N4	C5	H9	121.422
C5	C3	H8	132.886

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

using model chemistry: PBEPBE/aug-cc-pVDZ

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	-0.113
2	C	0.498
3	C	0.773
4	N	-0.412
5	C	0.440
6	H	-0.150
7	H	-0.236
8	H	-0.423
9	H	-0.378

	x	y	z	Total
	1.128	3.509	0.000	3.686
CHELPG
AIM
ESP

	x	y	z
x	9.025	-0.026	0.000
y	-0.026	8.630	0.000
z	0.000	0.000	5.179

<r²>	81.245
(<r²>)^1/2	9.014

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

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

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