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	hartrees
Energy at 0K	-226.022620
Energy at 298.15K	-226.028614
HF Energy	-226.022620
Nuclear repulsion energy	163.842050

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3703	3553	44.52
2	A'	3296	3163	3.19
3	A'	3268	3136	2.14
4	A'	3262	3131	8.68
5	A'	1587	1523	14.92
6	A'	1531	1469	18.50
7	A'	1471	1411	13.31
8	A'	1395	1339	7.14
9	A'	1290	1238	0.54
10	A'	1195	1146	4.02
11	A'	1162	1115	2.38
12	A'	1113	1068	29.06
13	A'	1089	1045	32.87
14	A'	953	914	2.40
15	A'	912	875	8.29
16	A"	865	830	5.95
17	A"	814	781	38.97
18	A"	724	695	39.55
19	A"	691	663	4.90
20	A"	655	629	14.55
21	A"	540	518	103.31

Atom	x (Å)	y (Å)
N1	0.000	1.100
C2	-1.084	0.280
C3	1.114	0.299
N4	-0.739	-0.981
C5	0.631	-0.980
H6	-0.008	2.105
H7	-2.096	0.659
H8	2.114	0.705
H9	1.192	-1.903

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3588	1.3721	2.2082	2.1732	1.0050	2.1418	2.1504	3.2307
C2	1.3588		2.1983	1.3078	2.1279	2.1182	1.0808	3.2257	3.1539
C3	1.3721	2.1983		2.2524	1.3674	2.1259	3.2304	1.0785	2.2035
N4	2.2082	1.3078	2.2524		1.3695	3.1713	2.1291	3.3133	2.1398
C5	2.1732	2.1279	1.3674	1.3695		3.1501	3.1815	2.2441	1.0804
H6	1.0050	2.1182	2.1259	3.1713	3.1501		2.5397	2.5422	4.1835
H7	2.1418	1.0808	3.2304	2.1291	3.1815	2.5397		4.2100	4.1686
H8	2.1504	3.2257	1.0785	3.3133	2.2441	2.5422	4.2100		2.7653
H9	3.2307	3.1539	2.2035	2.1398	1.0804	4.1835	4.1686	2.7653

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.792	N1	C2	H7	122.382
N1	C3	C5	104.988	N1	C3	H8	122.239
C2	N1	C3	107.212	C2	N1	H6	126.643
C2	N4	C5	105.246	C3	N1	H6	126.145
C3	C5	N4	110.762	C3	C5	H9	127.976
N4	C2	H7	125.826	N4	C5	H9	121.261
C5	C3	H8	132.773

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

using model chemistry: HSEh1PBE/6-311G*

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	-0.512
2	C	0.074
3	C	-0.084
4	N	-0.310
5	C	-0.190
6	H	0.359
7	H	0.226
8	H	0.226
9	H	0.210

	x	y	z	Total
	1.106	3.645	0.000	3.809
CHELPG
AIM
ESP

	x	y	z
x	7.275	-0.161	0.000
y	-0.161	6.956	0.000
z	0.000	0.000	3.298

<r²>	79.258
(<r²>)^1/2	8.903

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

using model chemistry: HSEh1PBE/6-311G*

States and conformations

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