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	hartrees
Energy at 0K	-224.661890
Energy at 298.15K	-224.667785
HF Energy	-224.661890
Nuclear repulsion energy	158.731547

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3296	3164	7.14
2	A'	3262	3130	3.49
3	A'	3098	2973	0.44
4	A'	1594	1530	26.15
5	A'	1517	1456	7.20
6	A'	1439	1381	24.67
7	A'	1306	1254	16.98
8	A'	1292	1240	3.27
9	A'	1248	1198	16.89
10	A'	1000	960	51.76
11	A'	956	918	0.94
12	A'	920	883	4.13
13	A'	865	830	15.53
14	A'	838	804	11.21
15	A"	3146	3019	0.08
16	A"	1183	1136	0.04
17	A"	1012	972	22.68
18	A"	977	938	1.78
19	A"	770	739	13.61
20	A"	582	558	20.78
21	A"	375	360	14.38

Atom	x (Å)	y (Å)	z (Å)
N1	-1.215	0.346	0.000
C2	0.000	1.162	0.000
N3	1.123	0.525	0.000
C4	0.742	-0.920	0.000
C5	-0.768	-0.874	0.000
H6	-0.094	2.236	0.000
H7	1.155	-1.405	0.892
H8	1.155	-1.405	-0.892
H9	-1.423	-1.735	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4631	2.3448	2.3304	1.2992	2.1972	3.0786	3.0786	2.0914
C2	1.4631		1.2913	2.2100	2.1762	1.0785	2.9528	2.9528	3.2274
N3	2.3448	1.2913		1.4945	2.3532	2.1001	2.1267	2.1267	3.4047
C4	2.3304	2.2100	1.4945		1.5111	3.2650	1.0963	1.0963	2.3133
C5	1.2992	2.1762	2.3532	1.5111		3.1826	2.1858	2.1858	1.0813
H6	2.1972	1.0785	2.1001	3.2650	3.1826		3.9517	3.9517	4.1875
H7	3.0786	2.9528	2.1267	1.0963	2.1858	3.9517		1.7841	2.7478
H8	3.0786	2.9528	2.1267	1.0963	2.1858	3.9517	1.7841		2.7478
H9	2.0914	3.2274	3.4047	2.3133	1.0813	4.1875	2.7478	2.7478

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	116.570	N1	C2	H6	118.871
N1	C5	C4	111.813	N1	C5	H9	122.672
C2	N1	C5	103.805	C2	N3	C4	104.756
N3	C2	H6	124.559	N3	C4	C5	103.056
N3	C4	H7	109.382	N3	C4	H8	109.382
C4	C5	H9	125.515	C5	C4	H7	112.952
C5	C4	H8	112.952	H7	C4	H8	108.914

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

using model chemistry: PBE1PBE/3-21G*

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	-0.452
2	C	0.160
3	N	-0.429
4	C	-0.398
5	C	0.026
6	H	0.265
7	H	0.287
8	H	0.287
9	H	0.253

	x	y	z	Total
	0.201	-2.159	0.000	2.169
CHELPG
AIM
ESP

	x	y	z
x	5.495	-0.389	0.000
y	-0.389	6.842	0.000
z	0.000	0.000	2.980

<r²>	83.066
(<r²>)^1/2	9.114

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

using model chemistry: PBE1PBE/3-21G*

States and conformations

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