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	hartrees
Energy at 0K	-224.866941
Energy at 298.15K	-224.872840
HF Energy	-224.866941
Nuclear repulsion energy	158.784157

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3302	3136	7.36
2	A'	3267	3103	3.72
3	A'	3104	2947	0.31
4	A'	1596	1516	26.26
5	A'	1519	1443	7.57
6	A'	1445	1373	23.51
7	A'	1310	1244	16.79
8	A'	1295	1230	3.47
9	A'	1252	1189	16.81
10	A'	999	949	51.61
11	A'	955	907	1.02
12	A'	918	872	4.29
13	A'	864	820	15.01
14	A'	836	794	11.89
15	A"	3151	2992	0.03
16	A"	1187	1127	0.05
17	A"	1015	964	22.69
18	A"	979	930	1.45
19	A"	773	734	13.79
20	A"	582	553	20.92
21	A"	377	358	14.26

Atom	x (Å)	y (Å)	z (Å)
N1	-1.214	0.345	0.000
C2	0.000	1.162	0.000
N3	1.123	0.526	0.000
C4	0.743	-0.920	0.000
C5	-0.768	-0.874	0.000
H6	-0.095	2.235	0.000
H7	1.155	-1.404	0.891
H8	1.155	-1.404	-0.891
H9	-1.421	-1.734	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4634	2.3437	2.3298	1.2983	2.1961	3.0768	3.0768	2.0895
C2	1.4634		1.2902	2.2102	2.1762	1.0771	2.9517	2.9517	3.2261
N3	2.3437	1.2902		1.4950	2.3528	2.0984	2.1260	2.1260	3.4030
C4	2.3298	2.2102	1.4950		1.5113	3.2640	1.0949	1.0949	2.3121
C5	1.2983	2.1762	2.3528	1.5113		3.1810	2.1850	2.1850	1.0799
H6	2.1961	1.0771	2.0984	3.2640	3.1810		3.9495	3.9495	4.1846
H7	3.0768	2.9517	2.1260	1.0949	2.1850	3.9495		1.7822	2.7463
H8	3.0768	2.9517	2.1260	1.0949	2.1850	3.9495	1.7822		2.7463
H9	2.0895	3.2261	3.4030	2.3121	1.0799	4.1846	2.7463	2.7463

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	116.536	N1	C2	H6	118.856
N1	C5	C4	111.820	N1	C5	H9	122.688
C2	N1	C5	103.843	C2	N3	C4	104.799
N3	C2	H6	124.608	N3	C4	C5	103.002
N3	C4	H7	109.377	N3	C4	H8	109.377
C4	C5	H9	125.493	C5	C4	H7	112.964
C5	C4	H8	112.964	H7	C4	H8	108.950

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

using model chemistry: mPW1PW91/3-21G*

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	-0.453
2	C	0.161
3	N	-0.431
4	C	-0.395
5	C	0.027
6	H	0.265
7	H	0.286
8	H	0.286
9	H	0.252

	x	y	z	Total
	0.199	-2.160	0.000	2.170
CHELPG
AIM
ESP

	x	y	z
x	5.479	-0.390	0.000
y	-0.390	6.824	0.000
z	0.000	0.000	2.971

<r²>	82.991
(<r²>)^1/2	9.110

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

using model chemistry: mPW1PW91/3-21G*

States and conformations

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