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	hartrees
Energy at 0K	-224.860319
Energy at 298.15K	-224.866522
HF Energy	-224.860319
Nuclear repulsion energy	165.062637

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3945	3568	74.50
2	A'	3446	3117	6.26
3	A'	3417	3090	1.16
4	A'	3415	3088	16.04
5	A'	1734	1568	26.21
6	A'	1654	1496	26.52
7	A'	1584	1432	23.05
8	A'	1490	1348	9.55
9	A'	1404	1270	0.77
10	A'	1249	1130	4.86
11	A'	1226	1109	4.58
12	A'	1180	1067	15.55
13	A'	1150	1040	59.04
14	A'	1023	925	1.99
15	A'	986	892	7.67
16	A"	991	896	0.09
17	A"	960	868	21.35
18	A"	827	748	55.41
19	A"	732	662	13.76
20	A"	692	626	5.97
21	A"	533	482	137.51

Atom	x (Å)	y (Å)
N1	0.000	1.095
C2	-1.074	0.279
C3	1.110	0.288
N4	-0.741	-0.965
C5	0.630	-0.974
H6	-0.012	2.084
H7	-2.077	0.655
H8	2.103	0.680
H9	1.181	-1.891

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3490	1.3720	2.1892	2.1627	0.9894	2.1229	2.1437	3.2110
C2	1.3490		2.1835	1.2873	2.1146	2.0946	1.0710	3.2025	3.1291
C3	1.3720	2.1835		2.2349	1.3499	2.1179	3.2073	1.0684	2.1801
N4	2.1892	1.2873	2.2349		1.3711	3.1351	2.0991	3.2860	2.1335
C5	2.1627	2.1146	1.3499	1.3711		3.1249	3.1588	2.2152	1.0699
H6	0.9894	2.0946	2.1179	3.1351	3.1249		2.5112	2.5391	4.1505
H7	2.1229	1.0710	3.2073	2.0991	3.1588	2.5112		4.1801	4.1342
H8	2.1437	3.2025	1.0684	3.2860	2.2152	2.5391	4.1801		2.7317
H9	3.2110	3.1291	2.1801	2.1335	1.0699	4.1505	4.1342	2.7317

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	112.263	N1	C2	H7	122.208
N1	C3	C5	105.219	N1	C3	H8	122.423
C2	N1	C3	106.726	C2	N1	H6	126.528
C2	N4	C5	105.353	C3	N1	H6	126.746
C3	C5	N4	110.438	C3	C5	H9	128.192
N4	C2	H7	125.529	N4	C5	H9	121.370
C5	C3	H8	132.358

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

using model chemistry: HF/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	-0.593
2	C	0.151
3	C	-0.086
4	N	-0.389
5	C	-0.159
6	H	0.381
7	H	0.235
8	H	0.240
9	H	0.220

	x	y	z	Total
	1.098	3.722	0.000	3.881
CHELPG
AIM
ESP	1.086	3.688	0.000	3.845

	x	y	z
x	6.699	-0.105	0.000
y	-0.105	6.645	0.000
z	0.000	0.000	3.213

<r²>	78.503
(<r²>)^1/2	8.860

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

using model chemistry: HF/6-311G*

States and conformations

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