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	hartrees
Energy at 0K	-226.301319
Energy at 298.15K	-226.307315
HF Energy	-226.301319
Nuclear repulsion energy	163.589622

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3656	3534	52.16
2	A'	3273	3163	1.56
3	A'	3243	3135	0.11
4	A'	3240	3132	6.25
5	A'	1559	1507	11.60
6	A'	1502	1452	15.51
7	A'	1431	1384	13.80
8	A'	1365	1319	6.17
9	A'	1287	1244	0.37
10	A'	1161	1122	4.79
11	A'	1146	1108	2.54
12	A'	1095	1058	16.52
13	A'	1075	1039	38.52
14	A'	947	915	1.50
15	A'	909	879	9.01
16	A"	880	850	3.53
17	A"	824	796	31.18
18	A"	738	713	36.32
19	A"	685	662	5.39
20	A"	649	627	8.73
21	A"	529	511	88.23

Atom	x (Å)	y (Å)
N1	0.000	1.102
C2	-1.088	0.282
C3	1.116	0.297
N4	-0.740	-0.981
C5	0.635	-0.982
H6	-0.008	2.107
H7	-2.097	0.661
H8	2.113	0.699
H9	1.196	-1.900

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3624	1.3759	2.2102	2.1783	1.0047	2.1426	2.1514	3.2318
C2	1.3624		2.2045	1.3100	2.1368	2.1200	1.0773	3.2285	3.1595
C3	1.3759	2.2045		2.2537	1.3670	2.1302	3.2335	1.0748	2.1993
N4	2.2102	1.3100	2.2537		1.3745	3.1727	2.1299	3.3108	2.1435
C5	2.1783	2.1368	1.3670	1.3745		3.1547	3.1874	2.2385	1.0766
H6	1.0047	2.1200	2.1302	3.1727	3.1547		2.5398	2.5463	4.1841
H7	2.1426	1.0773	3.2335	2.1299	3.1874	2.5398		4.2102	4.1719
H8	2.1514	3.2285	1.0748	3.3108	2.2385	2.5463	4.2102		2.7561
H9	3.2318	3.1595	2.1993	2.1435	1.0766	4.1841	4.1719	2.7561

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.571	N1	C2	H7	122.416
N1	C3	C5	105.151	N1	C3	H8	122.302
C2	N1	C3	107.231	C2	N1	H6	126.511
C2	N4	C5	105.468	C3	N1	H6	126.258
C3	C5	N4	110.579	C3	C5	H9	127.926
N4	C2	H7	126.013	N4	C5	H9	121.495
C5	C3	H8	132.548

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

using model chemistry: B3LYP/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	-0.047
2	C	-0.029
3	C	-0.128
4	N	-0.208
5	C	-0.103
6	H	0.154
7	H	0.120
8	H	0.124
9	H	0.117

	x	y	z	Total
	1.100	3.525	0.000	3.693
CHELPG
AIM
ESP	1.078	3.490	0.000	3.653

	x	y	z
x	7.835	-0.155	0.000
y	-0.155	7.478	0.000
z	0.000	0.000	3.996

<r²>	79.665
(<r²>)^1/2	8.926

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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