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	hartrees
Energy at 0K	-225.919494
Energy at 298.15K	-225.925291
HF Energy	-225.919494
Nuclear repulsion energy	159.667838

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3157	3112	16.22
2	A'	3139	3094	10.86
3	A'	2981	2939	0.87
4	A'	1601	1578	36.52
5	A'	1503	1482	7.68
6	A'	1371	1351	23.05
7	A'	1290	1272	20.20
8	A'	1271	1253	4.61
9	A'	1222	1204	8.54
10	A'	1017	1002	48.49
11	A'	979	965	14.50
12	A'	926	913	3.55
13	A'	858	845	5.31
14	A'	855	843	10.25
15	A"	3016	2972	0.72
16	A"	1124	1108	0.22
17	A"	962	948	10.30
18	A"	918	905	0.57
19	A"	721	711	7.46
20	A"	550	542	18.05
21	A"	357	352	9.31

Atom	x (Å)	y (Å)	z (Å)
N1	-1.209	0.368	0.000
C2	0.000	1.136	0.000
N3	1.132	0.502	0.000
C4	0.732	-0.903	0.000
C5	-0.771	-0.858	0.000
H6	-0.068	2.228	0.000
H7	1.146	-1.425	0.885
H8	1.146	-1.425	-0.885
H9	-1.450	-1.717	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4324	2.3452	2.3202	1.3017	2.1827	3.0898	3.0898	2.0993
C2	1.4324		1.2974	2.1663	2.1371	1.0948	2.9419	2.9419	3.2005
N3	2.3452	1.2974		1.4612	2.3386	2.1025	2.1205	2.1205	3.4048
C4	2.3202	2.1663	1.4612		1.5030	3.2321	1.1079	1.1079	2.3285
C5	1.3017	2.1371	2.3386	1.5030		3.1651	2.1863	2.1863	1.0957
H6	2.1827	1.0948	2.1025	3.2321	3.1651		3.9503	3.9503	4.1810
H7	3.0898	2.9419	2.1205	1.1079	2.1863	3.9503		1.7701	2.7584
H8	3.0898	2.9419	2.1205	1.1079	2.1863	3.9503	1.7701		2.7584
H9	2.0993	3.2005	3.4048	2.3285	1.0957	4.1810	2.7584	2.7584

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	118.349	N1	C2	H6	118.863
N1	C5	C4	111.429	N1	C5	H9	122.009
C2	N1	C5	102.722	C2	N3	C4	103.334
N3	C2	H6	122.788	N3	C4	C5	104.166
N3	C4	H7	110.508	N3	C4	H8	110.508
C4	C5	H9	126.562	C5	C4	H7	112.854
C5	C4	H8	112.854	H7	C4	H8	106.039

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

using model chemistry: PBEPBE/6-31G*

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	-0.341
2	C	0.138
3	N	-0.331
4	C	-0.270
5	C	0.049
6	H	0.168
7	H	0.210
8	H	0.210
9	H	0.167

	x	y	z	Total
	0.092	-2.055	0.000	2.058
CHELPG
AIM
ESP

	x	y	z
x	6.338	-0.316	0.000
y	-0.316	7.479	0.000
z	0.000	0.000	3.499

<r²>	82.099
(<r²>)^1/2	9.061

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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