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	hartrees
Energy at 0K	-226.189306
Energy at 298.15K	-226.195256
HF Energy	-226.189306
Nuclear repulsion energy	161.443625

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3230	3091	12.25
2	A'	3209	3070	8.91
3	A'	3061	2928	1.25
4	A'	1683	1610	47.59
5	A'	1582	1514	12.01
6	A'	1398	1338	25.60
7	A'	1330	1273	28.35
8	A'	1314	1257	5.43
9	A'	1264	1210	6.84
10	A'	1060	1014	53.93
11	A'	1024	980	21.74
12	A'	955	913	3.75
13	A'	896	857	2.63
14	A'	890	851	14.69
15	A"	3095	2961	1.07
16	A"	1164	1114	0.33
17	A"	1010	966	14.46
18	A"	974	932	1.17
19	A"	755	722	6.26
20	A"	573	548	22.98
21	A"	366	351	7.93

Atom	x (Å)	y (Å)	z (Å)
N1	-1.193	0.357	0.000
C2	0.000	1.129	0.000
N3	1.112	0.501	0.000
C4	0.729	-0.894	0.000
C5	-0.763	-0.851	0.000
H6	-0.072	2.210	0.000
H7	1.137	-1.408	0.878
H8	1.137	-1.408	-0.878
H9	-1.434	-1.703	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4206	2.3096	2.2932	1.2822	2.1650	3.0521	3.0521	2.0741
C2	1.4206		1.2773	2.1503	2.1212	1.0832	2.9154	2.9154	3.1738
N3	2.3096	1.2773		1.4470	2.3113	2.0790	2.1014	2.1014	3.3672
C4	2.2932	2.1503	1.4470		1.4919	3.2055	1.0960	1.0960	2.3085
C5	1.2822	2.1212	2.3113	1.4919		3.1371	2.1655	2.1655	1.0847
H6	2.1650	1.0832	2.0790	3.2055	3.1371		3.9141	3.9141	4.1425
H7	3.0521	2.9154	2.1014	1.0960	2.1655	3.9141		1.7555	2.7322
H8	3.0521	2.9154	2.1014	1.0960	2.1655	3.9141	1.7555		2.7322
H9	2.0741	3.1738	3.3672	2.3085	1.0847	4.1425	2.7322	2.7322

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.664	N1	C2	H6	119.079
N1	C5	C4	111.285	N1	C5	H9	122.176
C2	N1	C5	103.289	C2	N3	C4	104.068
N3	C2	H6	123.256	N3	C4	C5	103.695
N3	C4	H7	110.693	N3	C4	H8	110.693
C4	C5	H9	126.539	C5	C4	H7	112.709
C5	C4	H8	112.709	H7	C4	H8	106.429

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

using model chemistry: mPW1PW91/6-311G**

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	-0.289
2	C	0.140
3	N	-0.303
4	C	-0.155
5	C	0.009
6	H	0.129
7	H	0.170
8	H	0.170
9	H	0.128

	x	y	z	Total
	0.040	-2.107	0.000	2.108
CHELPG
AIM
ESP

	x	y	z
x	6.369	-0.375	0.000
y	-0.375	7.457	0.000
z	0.000	0.000	3.863

<r²>	80.846
(<r²>)^1/2	8.991

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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