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	hartrees
Energy at 0K	-226.228337
Energy at 298.15K	-226.234212
HF Energy	-226.228337
Nuclear repulsion energy	162.174360

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3535	3523	33.69
2	A'	3194	3183	2.00
3	A'	3169	3158	0.54
4	A'	3166	3155	4.84
5	A'	1494	1489	7.77
6	A'	1439	1434	16.87
7	A'	1366	1362	13.45
8	A'	1305	1300	5.56
9	A'	1243	1238	0.42
10	A'	1113	1109	5.56
11	A'	1104	1100	2.75
12	A'	1054	1050	14.58
13	A'	1036	1032	36.24
14	A'	916	913	1.36
15	A'	877	874	8.69
16	A"	839	836	5.34
17	A"	776	773	42.47
18	A"	705	703	32.63
19	A"	661	659	3.16
20	A"	626	624	10.23
21	A"	518	516	81.97

Atom	x (Å)	y (Å)
N1	0.000	1.111
C2	-1.100	0.284
C3	1.126	0.300
N4	-0.745	-0.990
C5	0.641	-0.990
H6	-0.006	2.124
H7	-2.113	0.666
H8	2.127	0.708
H9	1.205	-1.914

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3760	1.3879	2.2299	2.1968	1.0127	2.1599	2.1651	3.2563
C2	1.3760		2.2260	1.3231	2.1575	2.1402	1.0830	3.2546	3.1851
C3	1.3879	2.2260		2.2733	1.3780	2.1466	3.2601	1.0809	2.2153
N4	2.2299	1.3231	2.2733		1.3866	3.2009	2.1481	3.3369	2.1581
C5	2.1968	2.1575	1.3780	1.3866		3.1803	3.2139	2.2560	1.0824
H6	1.0127	2.1402	2.1466	3.2009	3.1803		2.5629	2.5604	4.2155
H7	2.1599	1.0830	3.2601	2.1481	3.2139	2.5629		4.2408	4.2032
H8	2.1651	3.2546	1.0809	3.3369	2.2560	2.5604	4.2408		2.7789
H9	3.2563	3.1851	2.2153	2.1581	1.0824	4.2155	4.2032	2.7789

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.401	N1	C2	H7	122.448
N1	C3	C5	105.169	N1	C3	H8	122.076
C2	N1	C3	107.293	C2	N1	H6	126.605
C2	N4	C5	105.515	C3	N1	H6	126.102
C3	C5	N4	110.623	C3	C5	H9	128.005
N4	C2	H7	126.152	N4	C5	H9	121.372
C5	C3	H8	132.755

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

using model chemistry: BLYP/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	0.072
2	C	-0.443
3	C	-0.426
4	N	-0.424
5	C	-0.179
6	H	0.053
7	H	0.476
8	H	0.424
9	H	0.447

	x	y	z	Total
	1.141	3.472	0.000	3.655
CHELPG
AIM
ESP

	x	y	z
x	9.073	-0.028	-0.000
y	-0.028	8.706	-0.000
z	-0.000	-0.000	5.248

<r²>	81.193
(<r²>)^1/2	9.011

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

using model chemistry: BLYP/aug-cc-pVTZ

States and conformations

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