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	hartrees
Energy at 0K	-225.924895
Energy at 298.15K	-225.930696
HF Energy	-225.924895
Nuclear repulsion energy	159.692326

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3150	3107	14.26
2	A'	3133	3090	9.66
3	A'	2979	2938	0.75
4	A'	1598	1576	36.11
5	A'	1499	1479	7.72
6	A'	1350	1332	22.91
7	A'	1285	1268	20.60
8	A'	1266	1249	4.22
9	A'	1213	1196	8.56
10	A'	1016	1002	46.80
11	A'	977	964	15.88
12	A'	924	911	3.48
13	A'	857	845	4.11
14	A'	854	843	11.65
15	A"	3014	2973	0.49
16	A"	1114	1098	0.21
17	A"	959	946	10.39
18	A"	918	906	0.98
19	A"	718	708	6.79
20	A"	549	542	18.27
21	A"	355	350	9.40

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	0.731	-0.903	0.000
C5	-0.770	-0.858	0.000
H6	-0.067	2.228	0.000
H7	1.144	-1.427	0.884
H8	1.144	-1.427	-0.884
H9	-1.448	-1.718	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4322	2.3447	2.3192	1.3020	2.1827	3.0886	3.0886	2.0999
C2	1.4322		1.2978	2.1662	2.1376	1.0942	2.9425	2.9425	3.2006
N3	2.3447	1.2978		1.4608	2.3382	2.1022	2.1211	2.1211	3.4035
C4	2.3192	2.1662	1.4608		1.5020	3.2314	1.1072	1.1072	2.3264
C5	1.3020	2.1376	2.3382	1.5020		3.1653	2.1841	2.1841	1.0951
H6	2.1827	1.0942	2.1022	3.2314	3.1653		3.9505	3.9505	4.1811
H7	3.0886	2.9425	2.1211	1.1072	2.1841	3.9505		1.7672	2.7543
H8	3.0886	2.9425	2.1211	1.1072	2.1841	3.9505	1.7672		2.7543
H9	2.0999	3.2006	3.4035	2.3264	1.0951	4.1811	2.7543	2.7543

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	118.299	N1	C2	H6	118.920
N1	C5	C4	111.402	N1	C5	H9	122.093
C2	N1	C5	102.751	C2	N3	C4	103.334
N3	C2	H6	122.781	N3	C4	C5	104.214
N3	C4	H7	110.624	N3	C4	H8	110.624
C4	C5	H9	126.505	C5	C4	H7	112.794
C5	C4	H8	112.794	H7	C4	H8	105.892

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

using model chemistry: PBEPBEultrafine/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	-0.357
2	C	0.195
3	N	-0.353
4	C	-0.173
5	C	0.088
6	H	0.128
7	H	0.173
8	H	0.173
9	H	0.126

	x	y	z	Total
	0.103	-2.060	0.000	2.063
CHELPG
AIM
ESP

	x	y	z
x	6.372	-0.314	0.000
y	-0.314	7.537	0.000
z	0.000	0.000	3.535

<r²>	82.070
(<r²>)^1/2	9.059

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

using model chemistry: PBEPBEultrafine/6-31G**

States and conformations

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