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	hartrees
Energy at 0K	-39.089815
Energy at 298.15K	-39.095891
HF Energy	-39.089815
Nuclear repulsion energy	83.329679

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3750	3750	65.23
2	A'	3333	3333	6.60
3	A'	3315	3315	9.74
4	A'	3303	3303	6.59
5	A'	1565	1565	10.43
6	A'	1500	1500	18.58
7	A'	1439	1439	20.10
8	A'	1377	1377	6.23
9	A'	1279	1279	0.85
10	A'	1179	1179	0.03
11	A'	1159	1159	8.38
12	A'	1113	1113	27.56
13	A'	1081	1081	45.19
14	A'	941	941	4.97
15	A'	905	905	6.62
16	A"	912	912	3.91
17	A"	857	857	36.70
18	A"	779	779	62.69
19	A"	676	676	15.66
20	A"	668	668	168.33
21	A"	632	632	13.31

Atom	x (Å)	y (Å)
N1	0.000	1.131
C2	-1.105	0.287
C3	1.134	0.308
N4	-0.759	-1.005
C5	0.654	-1.006
H6	-0.010	2.143
H7	-2.125	0.659
H8	2.140	0.709
H9	1.210	-1.935

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3913	1.4010	2.2667	2.2351	1.0114	2.1764	2.1813	3.2965
C2	1.3913		2.2395	1.3369	2.1835	2.1551	1.0849	3.2728	3.2090
C3	1.4010	2.2395		2.3037	1.3990	2.1618	3.2772	1.0828	2.2447
N4	2.2667	1.3369	2.3037		1.4134	3.2351	2.1522	3.3674	2.1778
C5	2.2351	2.1835	1.3990	1.4134		3.2179	3.2394	2.2686	1.0827
H6	1.0114	2.1551	2.1618	3.2351	3.2179		2.5829	2.5845	4.2564
H7	2.1764	1.0849	3.2772	2.1522	3.2394	2.5829		4.2648	4.2247
H8	2.1813	3.2728	1.0828	3.3674	2.2686	2.5845	4.2648		2.8025
H9	3.2965	3.2090	2.2447	2.1778	1.0827	4.2564	4.2247	2.8025

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	112.359	N1	C2	H7	122.546
N1	C3	C5	105.925	N1	C3	H8	122.331
C2	N1	C3	106.648	C2	N1	H6	126.801
C2	N4	C5	105.073	C3	N1	H6	126.551
C3	C5	N4	109.995	C3	C5	H9	129.074
N4	C2	H7	125.095	N4	C5	H9	120.931
C5	C3	H8	131.745

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

using model chemistry: wB97X-D/CEP-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	-0.103
2	C	-0.538
3	C	-0.298
4	N	0.136
5	C	-0.366
6	H	0.350
7	H	0.263
8	H	0.281
9	H	0.275

	x	y	z	Total
	1.458	4.110	0.000	4.361
CHELPG
AIM
ESP

	x	y	z
x	6.997	-0.039	0.000
y	-0.039	6.938	0.000
z	0.000	0.000	3.141

<r²>	68.077
(<r²>)^1/2	8.251

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

using model chemistry: wB97X-D/CEP-31G

States and conformations

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