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	hartrees
Energy at 0K	-225.968162
Energy at 298.15K	-225.973972
HF Energy	-225.968162
Nuclear repulsion energy	159.989126

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3134	3102	17.03
2	A'	3113	3081	14.14
3	A'	2971	2940	1.74
4	A'	1591	1575	39.56
5	A'	1492	1476	6.74
6	A'	1357	1342	28.63
7	A'	1279	1266	21.24
8	A'	1263	1250	4.23
9	A'	1213	1201	8.74
10	A'	1010	1000	49.87
11	A'	976	966	16.12
12	A'	921	911	4.65
13	A'	860	851	5.90
14	A'	856	848	10.90
15	A"	3001	2969	1.42
16	A"	1125	1113	0.32
17	A"	957	947	14.39
18	A"	915	906	0.48
19	A"	718	711	9.18
20	A"	552	546	18.32
21	A"	357	353	8.65

Atom	x (Å)	y (Å)	z (Å)
N1	-1.206	0.364	0.000
C2	0.000	1.136	0.000
N3	1.127	0.503	0.000
C4	0.731	-0.902	0.000
C5	-0.769	-0.858	0.000
H6	-0.069	2.227	0.000
H7	1.148	-1.421	0.882
H8	1.148	-1.421	-0.882
H9	-1.451	-1.714	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4312	2.3371	2.3134	1.2974	2.1815	3.0831	3.0831	2.0922
C2	1.4312		1.2928	2.1643	2.1363	1.0931	2.9379	2.9379	3.1973
N3	2.3371	1.2928		1.4595	2.3338	2.0984	2.1164	2.1164	3.4000
C4	2.3134	2.1643	1.4595		1.5003	3.2289	1.1057	1.1057	2.3278
C5	1.2974	2.1363	2.3338	1.5003		3.1624	2.1845	2.1845	1.0945
H6	2.1815	1.0931	2.0984	3.2289	3.1624		3.9450	3.9450	4.1752
H7	3.0831	2.9379	2.1164	1.1057	2.1845	3.9450		1.7650	2.7606
H8	3.0831	2.9379	2.1164	1.1057	2.1845	3.9450	1.7650		2.7606
H9	2.0922	3.1973	3.4000	2.3278	1.0945	4.1752	2.7606	2.7606

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	118.086	N1	C2	H6	118.970
N1	C5	C4	111.352	N1	C5	H9	121.788
C2	N1	C5	102.945	C2	N3	C4	103.532
N3	C2	H6	122.944	N3	C4	C5	104.084
N3	C4	H7	110.428	N3	C4	H8	110.428
C4	C5	H9	126.860	C5	C4	H7	113.039
C5	C4	H8	113.039	H7	C4	H8	105.908

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

using model chemistry: PBEPBEultrafine/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	-0.238
2	C	0.003
3	N	-0.226
4	C	-0.415
5	C	-0.059
6	H	0.215
7	H	0.256
8	H	0.256
9	H	0.208

	x	y	z	Total
	0.092	-2.057	0.000	2.059
CHELPG
AIM
ESP

	x	y	z
x	6.654	-0.342	0.000
y	-0.342	7.758	0.000
z	0.000	0.000	3.915

<r²>	82.107
(<r²>)^1/2	9.061

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

using model chemistry: PBEPBEultrafine/6-311G*

States and conformations

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