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	hartrees
Energy at 0K	-225.947200
Energy at 298.15K	-225.953133
HF Energy	-225.947200
Nuclear repulsion energy	161.012852

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3233	3109	11.15
2	A'	3214	3090	6.80
3	A'	3060	2942	0.79
4	A'	1688	1623	45.17
5	A'	1590	1529	13.09
6	A'	1363	1311	24.76
7	A'	1322	1271	29.25
8	A'	1307	1256	5.19
9	A'	1247	1199	5.87
10	A'	1070	1029	41.09
11	A'	1031	992	28.63
12	A'	958	921	3.01
13	A'	895	861	4.50
14	A'	889	855	15.46
15	A"	3101	2982	0.25
16	A"	1147	1103	0.36
17	A"	998	960	11.43
18	A"	963	926	2.01
19	A"	745	716	5.83
20	A"	571	549	20.18
21	A"	363	349	8.46

Atom	x (Å)	y (Å)	z (Å)
N1	-1.197	0.362	0.000
C2	0.000	1.129	0.000
N3	1.118	0.498	0.000
C4	0.727	-0.894	0.000
C5	-0.764	-0.851	0.000
H6	-0.067	2.219	0.000
H7	1.138	-1.417	0.882
H8	1.138	-1.417	-0.882
H9	-1.441	-1.710	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4210	2.3188	2.2981	1.2883	2.1736	3.0653	3.0653	2.0868
C2	1.4210		1.2838	2.1498	2.1219	1.0927	2.9251	2.9251	3.1836
N3	2.3188	1.2838		1.4460	2.3154	2.0900	2.1090	2.1090	3.3800
C4	2.2981	2.1498	1.4460		1.4918	3.2134	1.1048	1.1048	2.3168
C5	1.2883	2.1219	2.3154	1.4918		3.1484	2.1715	2.1715	1.0939
H6	2.1736	1.0927	2.0900	3.2134	3.1484		3.9316	3.9316	4.1627
H7	3.0653	2.9251	2.1090	1.1048	2.1715	3.9316		1.7645	2.7412
H8	3.0653	2.9251	2.1090	1.1048	2.1715	3.9316	1.7645		2.7412
H9	2.0868	3.1836	3.3800	2.3168	1.0939	4.1627	2.7412	2.7412

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.935	N1	C2	H6	119.116
N1	C5	C4	111.298	N1	C5	H9	122.114
C2	N1	C5	102.999	C2	N3	C4	103.754
N3	C2	H6	122.949	N3	C4	C5	104.014
N3	C4	H7	110.835	N3	C4	H8	110.835
C4	C5	H9	126.588	C5	C4	H7	112.646
C5	C4	H8	112.646	H7	C4	H8	105.982

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

using model chemistry: PBE1PBE/cc-pVDZ

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	-0.216
2	C	0.150
3	N	-0.250
4	C	0.040
5	C	0.015
6	H	0.043
7	H	0.090
8	H	0.090
9	H	0.038

	x	y	z	Total
	0.055	-2.017	0.000	2.018
CHELPG
AIM
ESP

	x	y	z
x	6.164	-0.358	0.000
y	-0.358	7.426	0.000
z	0.000	0.000	3.669

<r²>	81.057
(<r²>)^1/2	9.003

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

using model chemistry: PBE1PBE/cc-pVDZ

States and conformations

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