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	hartrees
Energy at 0K	-224.892221
Energy at 298.15K	-224.898396
HF Energy	-224.892221
Nuclear repulsion energy	162.740389

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3365	3057	15.62
2	A'	3337	3032	13.81
3	A'	3182	2891	11.43
4	A'	1847	1678	84.59
5	A'	1743	1583	33.86
6	A'	1552	1410	9.54
7	A'	1455	1322	38.05
8	A'	1439	1307	21.11
9	A'	1396	1268	3.91
10	A'	1126	1023	81.59
11	A'	1090	990	20.16
12	A'	1002	910	2.24
13	A'	957	869	1.44
14	A'	941	855	12.32
15	A"	3213	2919	6.92
16	A"	1285	1167	0.49
17	A"	1137	1033	13.89
18	A"	1097	997	1.28
19	A"	844	767	2.47
20	A"	609	553	30.83
21	A"	406	369	3.76

Atom	x (Å)	y (Å)	z (Å)
N1	-1.182	0.341	0.000
C2	0.000	1.124	0.000
N3	1.092	0.509	0.000
C4	0.737	-0.890	0.000
C5	-0.759	-0.844	0.000
H6	-0.083	2.193	0.000
H7	1.132	-1.395	0.875
H8	1.132	-1.395	-0.875
H9	-1.416	-1.694	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4180	2.2808	2.2803	1.2590	2.1533	3.0229	3.0229	2.0486
C2	1.4180		1.2532	2.1449	2.1096	1.0719	2.8969	2.8969	3.1536
N3	2.2808	1.2532		1.4443	2.2933	2.0528	2.0958	2.0958	3.3382
C4	2.2803	2.1449	1.4443		1.4962	3.1901	1.0845	1.0845	2.2972
C5	1.2590	2.1096	2.2933	1.4962		3.1114	2.1554	2.1554	1.0738
H6	2.1533	1.0719	2.0528	3.1901	3.1114		3.8874	3.8874	4.1089
H7	3.0229	2.8969	2.0958	1.0845	2.1554	3.8874		1.7492	2.7106
H8	3.0229	2.8969	2.0958	1.0845	2.1554	3.8874	1.7492		2.7106
H9	2.0486	3.1536	3.3382	2.2972	1.0738	4.1089	2.7106	2.7106

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.129	N1	C2	H6	119.075
N1	C5	C4	111.421	N1	C5	H9	122.647
C2	N1	C5	103.846	C2	N3	C4	105.116
N3	C2	H6	123.796	N3	C4	C5	102.488
N3	C4	H7	111.152	N3	C4	H8	111.152
C4	C5	H9	125.932	C5	C4	H7	112.289
C5	C4	H8	112.289	H7	C4	H8	107.506

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

using model chemistry: HF/aug-cc-pVQZ

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	-0.570
2	C	-0.131
3	N	-0.540
4	C	-0.315
5	C	-0.229
6	H	0.615
7	H	0.294
8	H	0.294
9	H	0.582

	x	y	z	Total
	-0.166	-2.151	0.000	2.157
CHELPG
AIM
ESP

	x	y	z
x	6.908	-0.366	0.000
y	-0.366	7.621	0.000
z	0.000	0.000	4.718

<r²>	80.285
(<r²>)^1/2	8.960

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

using model chemistry: HF/aug-cc-pVQZ

States and conformations

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