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	hartrees
Energy at 0K	-226.167007
Energy at 298.15K	-226.172804
HF Energy	-226.167007
Nuclear repulsion energy	159.235610

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3123	3116	19.23
2	A'	3098	3091	16.54
3	A'	2958	2951	3.54
4	A'	1571	1567	39.05
5	A'	1472	1468	6.19
6	A'	1377	1374	22.39
7	A'	1276	1273	18.18
8	A'	1261	1258	4.26
9	A'	1219	1216	9.65
10	A'	978	976	58.83
11	A'	941	938	4.23
12	A'	898	896	6.11
13	A'	850	847	11.07
14	A'	841	839	5.97
15	A"	2982	2975	3.97
16	A"	1131	1128	0.39
17	A"	963	960	14.09
18	A"	915	912	0.18
19	A"	725	723	9.12
20	A"	550	549	18.13
21	A"	366	365	7.38

Atom	x (Å)	y (Å)	z (Å)
N1	-1.212	0.358	0.000
C2	0.000	1.144	0.000
N3	1.129	0.513	0.000
C4	0.739	-0.909	0.000
C5	-0.773	-0.864	0.000
H6	-0.078	2.232	0.000
H7	1.157	-1.421	0.884
H8	1.157	-1.421	-0.884
H9	-1.450	-1.721	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4443	2.3462	2.3259	1.2985	2.1903	3.0919	3.0919	2.0930
C2	1.4443		1.2933	2.1812	2.1511	1.0912	2.9490	2.9490	3.2111
N3	2.3462	1.2933		1.4743	2.3478	2.1007	2.1262	2.1262	3.4125
C4	2.3259	2.1812	1.4743		1.5119	3.2452	1.1039	1.1039	2.3349
C5	1.2985	2.1511	2.3478	1.5119		3.1728	2.1947	2.1947	1.0929
H6	2.1903	1.0912	2.1007	3.2452	3.1728		3.9561	3.9561	4.1847
H7	3.0919	2.9490	2.1262	1.1039	2.1947	3.9561		1.7674	2.7699
H8	3.0919	2.9490	2.1262	1.1039	2.1947	3.9561	1.7674		2.7699
H9	2.0930	3.2111	3.4125	2.3349	1.0929	4.1847	2.7699	2.7699

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.864	N1	C2	H6	118.840
N1	C5	C4	111.475	N1	C5	H9	121.902
C2	N1	C5	103.174	C2	N3	C4	103.827
N3	C2	H6	123.295	N3	C4	C5	103.659
N3	C4	H7	110.286	N3	C4	H8	110.286
C4	C5	H9	126.623	C5	C4	H7	113.150
C5	C4	H8	113.150	H7	C4	H8	106.358

All results from a given calculation for C₃H₄N₂ (4H-Imidazole)

using model chemistry: BLYP/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	-0.223
2	C	-0.004
3	N	-0.214
4	C	-0.369
5	C	-0.058
6	H	0.203
7	H	0.234
8	H	0.234
9	H	0.197

	x	y	z	Total
	0.075	-2.010	0.000	2.011
CHELPG
AIM
ESP

	x	y	z
x	6.653	-0.348	0.000
y	-0.348	7.811	0.000
z	0.000	0.000	3.922

<r²>	82.880
(<r²>)^1/2	9.104

All results from a given calculation for C3H4N2 (4H-Imidazole)

using model chemistry: BLYP/6-311G*

States and conformations

All results from a given calculation for C₃H₄N₂ (4H-Imidazole)