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	hartrees
Energy at 0K	-226.212234
Energy at 298.15K	-226.218285
HF Energy	-226.212234
Nuclear repulsion energy	163.979561

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3685	3522	80.60
2	A'	3283	3137	0.46
3	A'	3261	3116	2.26
4	A'	3251	3107	0.98
5	A'	1587	1517	13.19
6	A'	1528	1460	22.08
7	A'	1451	1386	17.24
8	A'	1388	1326	6.70
9	A'	1291	1233	0.42
10	A'	1182	1130	5.90
11	A'	1153	1102	3.33
12	A'	1105	1056	19.57
13	A'	1088	1039	35.36
14	A'	949	907	1.48
15	A'	908	868	6.67
16	A"	912	871	3.50
17	A"	854	816	27.11
18	A"	758	724	44.69
19	A"	687	657	5.49
20	A"	653	624	6.62
21	A"	551	526	99.06

Atom	x (Å)	y (Å)
N1	0.000	1.099
C2	-1.085	0.281
C3	1.113	0.297
N4	-0.739	-0.977
C5	0.633	-0.980
H6	-0.011	2.103
H7	-2.093	0.662
H8	2.110	0.698
H9	1.195	-1.898

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3584	1.3722	2.2037	2.1728	1.0042	2.1378	2.1479	3.2258
C2	1.3584		2.1984	1.3052	2.1313	2.1146	1.0772	3.2221	3.1537
C3	1.3722	2.1984		2.2482	1.3636	2.1277	3.2268	1.0744	2.1956
N4	2.2037	1.3052	2.2482		1.3723	3.1650	2.1259	3.3051	2.1419
C5	2.1728	2.1313	1.3636	1.3723		3.1492	3.1821	2.2348	1.0761
H6	1.0042	2.1146	2.1277	3.1650	3.1492		2.5317	2.5445	4.1782
H7	2.1378	1.0772	3.2268	2.1259	3.1821	2.5317		4.2030	4.1666
H8	2.1479	3.2221	1.0744	3.3051	2.2348	2.5445	4.2030		2.7517
H9	3.2258	3.1537	2.1956	2.1419	1.0761	4.1782	4.1666	2.7517

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.631	N1	C2	H7	122.308
N1	C3	C5	105.156	N1	C3	H8	122.312
C2	N1	C3	107.231	C2	N1	H6	126.367
C2	N4	C5	105.465	C3	N1	H6	126.402
C3	C5	N4	110.516	C3	C5	H9	127.910
N4	C2	H7	126.061	N4	C5	H9	121.574
C5	C3	H8	132.531

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

using model chemistry: M06-2X/aug-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	-0.025
2	C	-0.463
3	C	-0.345
4	N	-0.542
5	C	-0.154
6	H	0.148
7	H	0.505
8	H	0.432
9	H	0.443

	x	y	z	Total
	1.134	3.565	0.000	3.741
CHELPG
AIM
ESP

	x	y	z
x	8.295	-0.110	0.000
y	-0.110	7.970	0.000
z	0.000	0.000	4.938

<r²>	79.511
(<r²>)^1/2	8.917

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

using model chemistry: M06-2X/aug-cc-pVTZ

States and conformations

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