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	hartrees
Energy at 0K	-224.905071
Energy at 298.15K	-224.911295
HF Energy	-224.905071
Nuclear repulsion energy	165.348331

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3914	3547	93.66
2	A'	3430	3109	2.40
3	A'	3401	3082	3.71
4	A'	3394	3076	5.28
5	A'	1722	1561	22.78
6	A'	1646	1492	23.10
7	A'	1569	1422	22.79
8	A'	1484	1345	9.17
9	A'	1405	1274	0.80
10	A'	1245	1129	5.62
11	A'	1219	1104	4.30
12	A'	1175	1065	13.04
13	A'	1145	1038	57.04
14	A'	1020	924	1.54
15	A'	982	890	7.32
16	A"	1010	915	0.00
17	A"	980	888	20.70
18	A"	842	763	59.19
19	A"	731	662	12.74
20	A"	692	627	4.45
21	A"	542	491	114.26

Atom	x (Å)	y (Å)
N1	-0.737	-0.959
H2	-0.012	2.073
C3	1.106	0.286
H4	2.097	0.676
C5	0.627	-0.970
H6	1.179	-1.883
H7	-2.072	0.658
C8	-1.073	0.282
N9	0.000	1.086

	N1	H2	C3	H4	C5	H6	H7	C8	N9
N1		3.1179	2.2236	3.2712	1.3641	2.1272	2.0968	1.2863	2.1742
H2	3.1179		2.1087	2.5297	3.1102	4.1320	2.4991	2.0815	0.9871
C3	2.2236	2.1087		1.0648	1.3439	2.1698	3.1993	2.1787	1.3655
H4	3.2712	2.5297	1.0648		2.2066	2.7184	4.1683	3.1937	2.1364
C5	1.3641	3.1102	1.3439	2.2066		1.0667	3.1521	2.1119	2.1503
H6	2.1272	4.1320	2.1698	2.7184	1.0667		4.1262	3.1244	3.1951
H7	2.0968	2.4991	3.1993	4.1683	3.1521	4.1262		1.0671	2.1155
C8	1.2863	2.0815	2.1787	3.1937	2.1119	3.1244	1.0671		1.3406
N9	2.1742	0.9871	1.3655	2.1364	2.1503	3.1951	2.1155	1.3406

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	69.905	N1	C2	H7	42.061
N1	C3	C5	35.102	N1	C3	H8	33.958
C2	N1	C3	42.524	C2	N1	H6	102.306
C2	N4	C5	81.786	C3	N1	H6	59.782
C3	C5	N4	20.887	C3	C5	H9	37.823
N4	C2	H7	111.966	N4	C5	H9	58.710
C5	C3	H8	69.060

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

using model chemistry: HF/Def2TZVPP

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	-0.429
2	H	0.194
3	C	-0.022
4	H	0.115
5	C	-0.013
6	H	0.091
7	H	0.101
8	C	0.240
9	N	-0.278

	x	y	z	Total
	1.077	3.660	0.000	3.815
CHELPG
AIM
ESP

	x	y	z
x	7.333	-0.064	0.000
y	-0.064	7.215	0.000
z	0.000	0.000	4.303

<r²>	78.431
(<r²>)^1/2	8.856

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

using model chemistry: HF/Def2TZVPP

States and conformations

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