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	hartrees
Energy at 0K	-226.225425
Energy at 298.15K	-226.231312
HF Energy	-226.225425
Nuclear repulsion energy	160.158295

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3207	3119	15.15
2	A'	3185	3097	11.12
3	A'	3031	2947	2.19
4	A'	1646	1601	41.26
5	A'	1545	1502	10.27
6	A'	1382	1343	20.02
7	A'	1312	1276	23.80
8	A'	1295	1259	4.59
9	A'	1243	1208	6.47
10	A'	1035	1006	51.03
11	A'	998	971	15.74
12	A'	942	916	3.33
13	A'	873	849	3.58
14	A'	872	848	14.49
15	A"	3067	2983	1.77
16	A"	1145	1113	0.40
17	A"	992	965	12.73
18	A"	950	924	1.66
19	A"	740	719	5.88
20	A"	559	543	18.26
21	A"	359	349	7.59

Atom	x (Å)	y (Å)	z (Å)
N1	-1.205	0.363	0.000
C2	0.000	1.134	0.000
N3	1.125	0.503	0.000
C4	0.732	-0.901	0.000
C5	-0.767	-0.856	0.000
H6	-0.071	2.224	0.000
H7	1.144	-1.419	0.885
H8	1.144	-1.419	-0.885
H9	-1.445	-1.714	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4311	2.3348	2.3130	1.2948	2.1802	3.0788	3.0788	2.0909
C2	1.4311		1.2901	2.1630	2.1326	1.0924	2.9345	2.9345	3.1940
N3	2.3348	1.2901		1.4586	2.3296	2.0959	2.1161	2.1161	3.3944
C4	2.3130	2.1630	1.4586		1.4994	3.2270	1.1051	1.1051	2.3232
C5	1.2948	2.1326	2.3296	1.4994		3.1578	2.1804	2.1804	1.0939
H6	2.1802	1.0924	2.0959	3.2270	3.1578		3.9412	3.9412	4.1716
H7	3.0788	2.9345	2.1161	1.1051	2.1804	3.9412		1.7697	2.7520
H8	3.0788	2.9345	2.1161	1.1051	2.1804	3.9412	1.7697		2.7520
H9	2.0909	3.1940	3.3944	2.3232	1.0939	4.1716	2.7520	2.7520

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	118.094	N1	C2	H6	118.912
N1	C5	C4	111.532	N1	C5	H9	121.942
C2	N1	C5	102.835	C2	N3	C4	103.631
N3	C2	H6	122.995	N3	C4	C5	103.909
N3	C4	H7	110.501	N3	C4	H8	110.501
C4	C5	H9	126.526	C5	C4	H7	112.807
C5	C4	H8	112.807	H7	C4	H8	106.390

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

using model chemistry: TPSSh/cc-pVDZ

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	-0.221
2	C	0.163
3	N	-0.257
4	C	0.070
5	C	0.026
6	H	0.035
7	H	0.078
8	H	0.078
9	H	0.028

	x	y	z	Total
	0.057	-1.973	0.000	1.974
CHELPG
AIM
ESP

	x	y	z
x	6.278	-0.332	0.000
y	-0.332	7.557	0.000
z	0.000	0.000	3.692

<r²>	81.721
(<r²>)^1/2	9.040

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

using model chemistry: TPSSh/cc-pVDZ

States and conformations

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