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	hartrees
Energy at 0K	-226.301323
Energy at 298.15K	-226.307317
HF Energy	-226.301323
Nuclear repulsion energy	163.589180

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3656	3534	52.00
2	A'	3272	3163	1.57
3	A'	3242	3134	0.24
4	A'	3240	3132	6.08
5	A'	1559	1507	11.61
6	A'	1502	1452	15.52
7	A'	1431	1384	13.80
8	A'	1365	1320	6.12
9	A'	1287	1244	0.36
10	A'	1161	1123	4.68
11	A'	1146	1108	2.54
12	A'	1095	1059	16.49
13	A'	1075	1039	38.64
14	A'	947	916	1.50
15	A'	909	879	8.99
16	A"	880	850	3.65
17	A"	824	796	31.04
18	A"	737	713	36.21
19	A"	685	662	5.56
20	A"	648	627	8.24
21	A"	526	509	88.54

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	2.106
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	2.2098	2.1781	1.0047	2.1427	2.1516	3.2316
C2	1.3624		2.2049	1.3100	2.1371	2.1199	1.0773	3.2289	3.1597
C3	1.3759	2.2049		2.2537	1.3670	2.1301	3.2338	1.0748	2.1992
N4	2.2098	1.3100	2.2537		1.3746	3.1724	2.1300	3.3108	2.1436
C5	2.1781	2.1371	1.3670	1.3746		3.1545	3.1877	2.2385	1.0766
H6	1.0047	2.1199	2.1301	3.1724	3.1545		2.5398	2.5464	4.1838
H7	2.1427	1.0773	3.2338	2.1300	3.1877	2.5398		4.2106	4.1721
H8	2.1516	3.2289	1.0748	3.3108	2.2385	2.5464	4.2106		2.7560
H9	3.2316	3.1597	2.1992	2.1436	1.0766	4.1838	4.1721	2.7560

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.547	N1	C2	H7	122.430
N1	C3	C5	105.137	N1	C3	H8	122.314
C2	N1	C3	107.255	C2	N1	H6	126.496
C2	N4	C5	105.483	C3	N1	H6	126.249
C3	C5	N4	110.579	C3	C5	H9	127.919
N4	C2	H7	126.023	N4	C5	H9	121.502
C5	C3	H8	132.550

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

using model chemistry: B3LYPultrafine/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	3.692
CHELPG
AIM
ESP

	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: B3LYPultrafine/cc-pVTZ

States and conformations

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