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	hartrees
Energy at 0K	-226.141867
Energy at 298.15K	-226.147887
HF Energy	-226.141867
Nuclear repulsion energy	164.201018

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3716	3559	59.42
2	A'	3312	3172	1.71
3	A'	3280	3141	0.68
4	A'	3276	3138	6.87
5	A'	1589	1522	14.01
6	A'	1538	1473	17.25
7	A'	1467	1405	13.95
8	A'	1399	1340	8.40
9	A'	1291	1237	0.71
10	A'	1200	1149	4.53
11	A'	1163	1114	2.55
12	A'	1117	1069	22.53
13	A'	1093	1047	27.60
14	A'	943	903	1.41
15	A'	901	863	8.86
16	A"	878	841	3.94
17	A"	831	796	25.59
18	A"	746	714	24.70
19	A"	690	661	1.85
20	A"	654	626	16.17
21	A"	551	528	83.06

Atom	x (Å)	y (Å)
N1	0.000	1.100
C2	-1.079	0.279
C3	1.111	0.297
N4	-0.740	-0.980
C5	0.632	-0.978
H6	-0.011	2.103
H7	-2.088	0.662
H8	2.108	0.702
H9	1.192	-1.898

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3562	1.3707	2.2074	2.1720	1.0029	2.1338	2.1450	3.2268
C2	1.3562		2.1905	1.3033	2.1230	2.1141	1.0792	3.2151	3.1465
C3	1.3707	2.1905		2.2489	1.3626	2.1256	3.2201	1.0757	2.1973
N4	2.2074	1.3033	2.2489		1.3717	3.1676	2.1240	3.3073	2.1397
C5	2.1720	2.1230	1.3626	1.3717		3.1472	3.1760	2.2365	1.0777
H6	1.0029	2.1141	2.1256	3.1676	3.1472		2.5287	2.5397	4.1782
H7	2.1338	1.0792	3.2201	2.1240	3.1760	2.5287		4.1963	4.1612
H8	2.1450	3.2151	1.0757	3.3073	2.2365	2.5397	4.1963		2.7569
H9	3.2268	3.1465	2.1973	2.1397	1.0777	4.1782	4.1612	2.7569

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	112.181	N1	C2	H7	121.956
N1	C3	C5	105.243	N1	C3	H8	122.055
C2	N1	C3	106.888	C2	N1	H6	126.663
C2	N4	C5	105.023	C3	N1	H6	126.449
C3	C5	N4	110.665	C3	C5	H9	128.052
N4	C2	H7	125.863	N4	C5	H9	121.283
C5	C3	H8	132.702

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

using model chemistry: B1B95/6-31G(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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Number	Element	Mulliken
1	N	-0.277
2	C	0.044
3	C	-0.097
4	N	-0.279
5	C	-0.075
6	H	0.282
7	H	0.140
8	H	0.140
9	H	0.121

	x	y	z	Total
	1.071	3.483	0.000	3.644
CHELPG
AIM
ESP

	x	y	z
x	7.224	-0.211	0.000
y	-0.211	6.906	0.000
z	0.000	0.000	3.116

<r²>	78.653
(<r²>)^1/2	8.869

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

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

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