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	hartrees
Energy at 0K	-226.219683
Energy at 298.15K	-226.225719
HF Energy	-226.219683
Nuclear repulsion energy	164.100170

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3707	3544	63.68
2	A'	3301	3156	1.03
3	A'	3269	3125	0.30
4	A'	3266	3122	6.18
5	A'	1584	1515	13.11
6	A'	1528	1460	18.43
7	A'	1464	1399	13.52
8	A'	1394	1332	7.06
9	A'	1290	1234	0.31
10	A'	1188	1135	4.36
11	A'	1159	1108	2.09
12	A'	1111	1062	22.31
13	A'	1086	1039	35.27
14	A'	951	909	1.89
15	A'	911	871	7.93
16	A"	898	859	4.31
17	A"	837	800	26.22
18	A"	741	709	41.18
19	A"	689	659	5.40
20	A"	655	626	8.16
21	A"	545	521	94.45

Atom	x (Å)	y (Å)
N1	-0.738	-0.978
H2	-0.010	2.098
C3	1.112	0.296
H4	2.108	0.700
C5	0.632	-0.977
H6	1.193	-1.896
H7	-2.091	0.663
C8	-1.083	0.283
N9	0.000	1.096

	N1	H2	C3	H4	C5	H6	H7	C8	N9
N1		3.1608	2.2466	3.3035	1.3699	2.1381	2.1266	1.3070	2.2012
H2	3.1608		2.1227	2.5382	3.1417	4.1712	2.5279	2.1090	1.0021
C3	2.2466	2.1227		1.0742	1.3612	2.1938	3.2242	2.1958	1.3699
H4	3.3035	2.5382	1.0742		2.2339	2.7520	4.1992	3.2186	2.1450
C5	1.3699	3.1417	1.3612	2.2339		1.0764	3.1788	2.1284	2.1674
H6	2.1381	4.1712	2.1938	2.7520	1.0764		4.1632	3.1510	3.2210
H7	2.1266	2.5279	3.2242	4.1992	3.1788	4.1632		1.0769	2.1354
C8	1.3070	2.1090	2.1958	3.2186	2.1284	3.1510	1.0769		1.3548
N9	2.2012	1.0021	1.3699	2.1450	2.1674	3.2210	2.1354	1.3548

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	69.878	N1	C2	H7	42.092
N1	C3	C5	34.784	N1	C3	H8	34.195
C2	N1	C3	42.133	C2	N1	H6	102.115
C2	N4	C5	82.079	C3	N1	H6	59.982
C3	C5	N4	20.694	C3	C5	H9	37.615
N4	C2	H7	111.970	N4	C5	H9	58.309
C5	C3	H8	68.979

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

using model chemistry: wB97X-D/cc-pVTZ

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	-0.217
2	H	0.152
3	C	-0.139
4	H	0.125
5	C	-0.108
6	H	0.120
7	H	0.119
8	C	-0.028
9	N	-0.024

	x	y	z	Total
	1.109	3.602	0.000	3.769
CHELPG
AIM
ESP

	x	y	z
x	7.699	-0.146	0.000
y	-0.146	7.370	0.000
z	0.000	0.000	4.017

<r²>	79.083
(<r²>)^1/2	8.893

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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