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	hartrees
Energy at 0K	-38.130621
Energy at 298.15K	-38.136759
HF Energy	-38.130621
Nuclear repulsion energy	83.876485

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3400	3072	23.19
2	A'	3370	3044	19.68
3	A'	3216	2905	14.77
4	A'	1836	1659	87.03
5	A'	1734	1566	36.85
6	A'	1572	1420	6.97
7	A'	1457	1316	27.84
8	A'	1440	1301	31.47
9	A'	1391	1256	5.46
10	A'	1123	1014	86.63
11	A'	1092	986	18.61
12	A'	1000	904	1.47
13	A'	949	858	2.25
14	A'	934	843	12.81
15	A"	3256	2942	16.06
16	A"	1282	1158	0.22
17	A"	1130	1021	16.63
18	A"	1080	976	0.35
19	A"	840	759	2.80
20	A"	602	544	32.57
21	A"	395	357	4.33

Atom	x (Å)	y (Å)	z (Å)
N1	-1.194	0.344	0.000
C2	0.000	1.131	0.000
N3	1.103	0.513	0.000
C4	0.744	-0.897	0.000
C5	-0.766	-0.851	0.000
H6	-0.085	2.204	0.000
H7	1.142	-1.400	0.878
H8	1.142	-1.400	-0.878
H9	-1.427	-1.703	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4298	2.3029	2.3016	1.2695	2.1651	3.0449	3.0449	2.0601
C2	1.4298		1.2637	2.1597	2.1241	1.0763	2.9121	2.9121	3.1721
N3	2.3029	1.2637		1.4548	2.3130	2.0657	2.1057	2.1057	3.3624
C4	2.3016	2.1597	1.4548		1.5104	3.2093	1.0877	1.0877	2.3152
C5	1.2695	2.1241	2.3130	1.5104		3.1292	2.1706	2.1706	1.0782
H6	2.1651	1.0763	2.0657	3.2093	3.1292		3.9068	3.9068	4.1302
H7	3.0449	2.9121	2.1057	1.0877	2.1706	3.9068		1.7567	2.7310
H8	3.0449	2.9121	2.1057	1.0877	2.1706	3.9068	1.7567		2.7310
H9	2.0601	3.1721	3.3624	2.3152	1.0782	4.1302	2.7310	2.7310

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.387	N1	C2	H6	118.848
N1	C5	C4	111.480	N1	C5	H9	122.474
C2	N1	C5	103.634	C2	N3	C4	104.984
N3	C2	H6	123.765	N3	C4	C5	102.515
N3	C4	H7	111.003	N3	C4	H8	111.003
C4	C5	H9	126.046	C5	C4	H7	112.309
C5	C4	H8	112.309	H7	C4	H8	107.714

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

using model chemistry: HF/CEP-121G*

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	-0.146
2	C	-0.137
3	N	-0.134
4	C	-0.299
5	C	-0.105
6	H	0.201
7	H	0.201
8	H	0.201
9	H	0.218

	x	y	z	Total
	-0.165	-2.252	0.000	2.258
CHELPG
AIM
ESP

	x	y	z
x	6.146	-0.508	0.000
y	-0.508	7.280	0.000
z	0.000	0.000	4.002

<r²>	67.228
(<r²>)^1/2	8.199

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

using model chemistry: HF/CEP-121G*

States and conformations

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