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	hartrees
Energy at 0K	-39.062084
Energy at 298.15K	-39.068044
HF Energy	-39.062084
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3259	3259	13.70
2	A'	3229	3229	12.37
3	A'	3062	3062	1.76
4	A'	1604	1604	36.11
5	A'	1521	1521	11.53
6	A'	1444	1444	33.65
7	A'	1321	1321	26.01
8	A'	1303	1303	7.73
9	A'	1282	1282	8.58
10	A'	1021	1021	49.86
11	A'	999	999	18.72
12	A'	949	949	4.62
13	A'	874	874	15.61
14	A'	866	866	1.94
15	A"	3123	3123	2.37
16	A"	1167	1167	0.01
17	A"	1026	1026	19.72
18	A"	957	957	1.06
19	A"	781	781	12.39
20	A"	574	574	24.82
21	A"	378	378	10.47

Atom	x (Å)	y (Å)	z (Å)
N1	-1.214	0.360	0.000
C2	0.000	1.168	0.000
N3	1.129	0.513	0.000
C4	0.743	-0.923	0.000
C5	-0.775	-0.876	0.000
H6	-0.077	2.246	0.000
H7	1.155	-1.423	0.885
H8	1.155	-1.423	-0.885
H9	-1.449	-1.725	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4580	2.3479	2.3405	1.3112	2.2026	3.0945	3.0945	2.0980
C2	1.4580		1.3054	2.2191	2.1855	1.0813	2.9713	2.9713	3.2349
N3	2.3479	1.3054		1.4865	2.3565	2.1118	2.1282	2.1282	3.4131
C4	2.3405	2.2191	1.4865		1.5194	3.2738	1.0969	1.0969	2.3339
C5	1.3112	2.1855	2.3565	1.5194		3.1992	2.1933	2.1933	1.0837
H6	2.2026	1.0813	2.1118	3.2738	3.1992		3.9702	3.9702	4.2014
H7	3.0945	2.9713	2.1282	1.0969	2.1933	3.9702		1.7708	2.7670
H8	3.0945	2.9713	2.1282	1.0969	2.1933	3.9702	1.7708		2.7670
H9	2.0980	3.2349	3.4131	2.3339	1.0837	4.2014	2.7670	2.7670

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	116.232	N1	C2	H6	119.577
N1	C5	C4	111.338	N1	C5	H9	122.044
C2	N1	C5	104.093	C2	N3	C4	105.095
N3	C2	H6	124.191	N3	C4	C5	103.242
N3	C4	H7	110.016	N3	C4	H8	110.016
C4	C5	H9	126.618	C5	C4	H7	112.937
C5	C4	H8	112.937	H7	C4	H8	107.645

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

using model chemistry: wB97X-D/CEP-121G

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	-0.017
2	C	-0.242
3	N	0.026
4	C	-0.451
5	C	-0.158
6	H	0.197
7	H	0.223
8	H	0.223
9	H	0.201

	x	y	z	Total
	0.139	-2.448	0.000	2.452
CHELPG
AIM
ESP

	x	y	z
x	6.469	-0.466	0.000
y	-0.466	7.737	0.000
z	0.000	0.000	4.057

<r²>	69.244
(<r²>)^1/2	8.321

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

using model chemistry: wB97X-D/CEP-121G

States and conformations

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