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	hartrees
Energy at 0K	-224.900414
Energy at 298.15K	-224.906639
HF Energy	-224.900414
Nuclear repulsion energy	165.294878

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3907	3535	93.29
2	A'	3428	3101	1.92
3	A'	3399	3075	3.26
4	A'	3393	3069	4.30
5	A'	1720	1555	21.90
6	A'	1643	1486	24.65
7	A'	1567	1417	23.89
8	A'	1481	1340	9.18
9	A'	1403	1269	0.70
10	A'	1244	1125	6.06
11	A'	1217	1101	4.18
12	A'	1174	1062	12.67
13	A'	1144	1035	56.17
14	A'	1018	921	1.31
15	A'	980	887	6.72
16	A"	1013	916	0.00
17	A"	982	889	20.54
18	A"	844	763	62.23
19	A"	730	660	11.83
20	A"	691	625	5.11
21	A"	554	501	115.50

Atom	x (Å)	y (Å)
N1	-0.740	-0.962
H2	-0.014	2.082
C3	1.108	0.287
H4	2.101	0.675
C5	0.630	-0.973
H6	1.183	-1.887
H7	-2.074	0.656
C8	-1.073	0.280
N9	0.000	1.093

	N1	H2	C3	H4	C5	H6	H7	C8	N9
N1		3.1293	2.2304	3.2791	1.3705	2.1340	2.0972	1.2860	2.1840
H2	3.1293		2.1163	2.5395	3.1221	4.1448	2.5054	2.0899	0.9891
C3	2.2304	2.1163		1.0663	1.3476	2.1748	3.2032	2.1808	1.3697
H4	3.2791	2.5395	1.0663		2.2091	2.7212	4.1749	3.1983	2.1418
C5	1.3705	3.1221	1.3476	2.2091		1.0676	3.1573	2.1148	2.1599
H6	2.1340	4.1448	2.1748	2.7212	1.0676		4.1323	3.1281	3.2055
H7	2.0972	2.5054	3.2032	4.1749	3.1573	4.1323		1.0694	2.1196
C8	1.2860	2.0899	2.1808	3.1983	2.1148	3.1281	1.0694		1.3460
N9	2.1840	0.9891	1.3697	2.1418	2.1599	3.2055	2.1196	1.3460

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	69.796	N1	C2	H7	41.899
N1	C3	C5	35.195	N1	C3	H8	33.877
C2	N1	C3	42.522	C2	N1	H6	102.248
C2	N4	C5	81.895	C3	N1	H6	59.726
C3	C5	N4	20.983	C3	C5	H9	37.716
N4	C2	H7	111.695	N4	C5	H9	58.699
C5	C3	H8	69.071

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

using model chemistry: HF/daug-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	-1.437
2	H	0.303
3	C	-0.309
4	H	0.992
5	C	0.120
6	H	0.819
7	H	1.477
8	C	-1.008
9	N	-0.957

	x	y	z	Total
	1.073	3.635	0.000	3.791
CHELPG
AIM
ESP

	x	y	z
x	7.854	-0.083	0.000
y	-0.083	7.641	0.000
z	0.000	0.000	4.860

<r²>	78.576
(<r²>)^1/2	8.864

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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