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	hartrees
Energy at 0K	-223.065586
Energy at 298.15K	-223.071063
HF Energy	-223.065586
Nuclear repulsion energy	154.403955

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3385	3092	2.94
2	A'	3379	3087	10.97
3	A'	3237	2958	11.24
4	A'	1600	1462	9.62
5	A'	1531	1399	10.23
6	A'	1476	1348	3.24
7	A'	1308	1195	6.08
8	A'	1296	1184	18.37
9	A'	1254	1146	1.54
10	A'	990	904	14.68
11	A'	968	884	6.81
12	A'	950	868	8.42
13	A'	853	779	5.02
14	A'	831	759	1.51
15	A"	3336	3048	3.63
16	A"	1163	1062	0.56
17	A"	970	886	4.45
18	A"	894	816	0.18
19	A"	746	682	12.63
20	A"	531	486	6.95
21	A"	360	329	8.72

Atom	x (Å)	y (Å)	z (Å)
N1	-1.275	0.365	0.000
C2	0.000	1.168	0.000
N3	1.183	0.538	0.000
C4	0.752	-0.939	0.000
C5	-0.781	-0.885	0.000
H6	-0.079	2.275	0.000
H7	1.169	-1.446	0.902
H8	1.169	-1.446	-0.902
H9	-1.442	-1.774	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.5072	2.4648	2.4106	1.3440	2.2534	3.1734	3.1734	2.1458
C2	1.5072		1.3407	2.2377	2.1967	1.1093	3.0027	3.0027	3.2770
N3	2.4648	1.3407		1.5392	2.4258	2.1470	2.1798	2.1798	3.4989
C4	2.4106	2.2377	1.5392		1.5341	3.3197	1.1158	1.1158	2.3479
C5	1.3440	2.1967	2.4258	1.5341		3.2366	2.2211	2.2211	1.1083
H6	2.2534	1.1093	2.1470	3.3197	3.2366		4.0271	4.0271	4.2723
H7	3.1734	3.0027	2.1798	1.1158	2.2211	4.0271		1.8045	2.7826
H8	3.1734	3.0027	2.1798	1.1158	2.2211	4.0271	1.8045		2.7826
H9	2.1458	3.2770	3.4989	2.3479	1.1083	4.2723	2.7826	2.7826

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	119.763	N1	C2	H6	118.113
N1	C5	C4	113.607	N1	C5	H9	121.794
C2	N1	C5	100.632	C2	N3	C4	101.752
N3	C2	H6	122.124	N3	C4	C5	104.246
N3	C4	H7	109.338	N3	C4	H8	109.338
C4	C5	H9	124.599	C5	C4	H7	112.949
C5	C4	H8	112.949	H7	C4	H8	107.914

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

using model chemistry: PBEPBE/STO-3G

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	-0.195
2	C	0.046
3	N	-0.192
4	C	-0.109
5	C	0.006
6	H	0.105
7	H	0.117
8	H	0.117
9	H	0.105

	x	y	z	Total
	0.202	-1.809	0.000	1.820
CHELPG
AIM
ESP

	x	y	z
x	3.672	-0.207	0.000
y	-0.207	4.889	0.000
z	0.000	0.000	1.673

<r²>	85.393
(<r²>)^1/2	9.241

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

using model chemistry: PBEPBE/STO-3G

States and conformations

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