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	hartrees
Energy at 0K	-39.124645
Energy at 298.15K	-39.130504
HF Energy	-39.124645
Nuclear repulsion energy	82.551931

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3217	3106	16.01
2	A'	3191	3081	14.59
3	A'	3050	2945	6.61
4	A'	1644	1587	49.53
5	A'	1548	1495	12.85
6	A'	1408	1359	18.74
7	A'	1318	1272	26.75
8	A'	1302	1257	7.61
9	A'	1253	1210	8.93
10	A'	1032	996	61.46
11	A'	994	959	16.41
12	A'	930	898	3.15
13	A'	868	838	1.78
14	A'	861	831	12.05
15	A"	3087	2981	8.83
16	A"	1152	1113	0.01
17	A"	998	964	19.74
18	A"	961	928	1.31
19	A"	743	717	10.96
20	A"	557	538	21.56
21	A"	364	352	8.21

Atom	x (Å)	y (Å)	z (Å)
N1	-1.213	0.365	0.000
C2	0.000	1.144	0.000
N3	1.133	0.508	0.000
C4	0.743	-0.910	0.000
C5	-0.778	-0.863	0.000
H6	-0.072	2.236	0.000
H7	1.149	-1.427	0.890
H8	1.149	-1.427	-0.890
H9	-1.459	-1.721	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4410	2.3495	2.3350	1.3028	2.1906	3.0959	3.0959	2.1007
C2	1.4410		1.2987	2.1837	2.1518	1.0945	2.9533	2.9533	3.2145
N3	2.3495	1.2987		1.4700	2.3511	2.1063	2.1300	2.1300	3.4178
C4	2.3350	2.1837	1.4700		1.5219	3.2494	1.1066	1.1066	2.3467
C5	1.3028	2.1518	2.3511	1.5219		3.1777	2.1965	2.1965	1.0955
H6	2.1906	1.0945	2.1063	3.2494	3.1777		3.9624	3.9624	4.1924
H7	3.0959	2.9533	2.1300	1.1066	2.1965	3.9624		1.7800	2.7713
H8	3.0959	2.9533	2.1300	1.1066	2.1965	3.9624	1.7800		2.7713
H9	2.1007	3.2145	3.4178	2.3467	1.0955	4.1924	2.7713	2.7713

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	118.003	N1	C2	H6	118.905
N1	C5	C4	111.272	N1	C5	H9	122.070
C2	N1	C5	103.188	C2	N3	C4	103.958
N3	C2	H6	123.092	N3	C4	C5	103.579
N3	C4	H7	110.724	N3	C4	H8	110.724
C4	C5	H9	126.659	C5	C4	H7	112.399
C5	C4	H8	112.399	H7	C4	H8	107.073

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

using model chemistry: B3LYP/CEP-31G*

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	0.177
2	C	-0.572
3	N	0.144
4	C	-0.241
5	C	-0.435
6	H	0.270
7	H	0.186
8	H	0.186
9	H	0.284

	x	y	z	Total
	0.008	-2.202	0.000	2.202
CHELPG
AIM
ESP

	x	y	z
x	6.497	-0.332	0.000
y	-0.332	7.327	0.000
z	0.000	0.000	3.750

<r²>	68.451
(<r²>)^1/2	8.274

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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