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	hartrees
Energy at 0K	-37.993056
Energy at 298.15K	-37.999224
HF Energy	-37.993056
Nuclear repulsion energy	82.870850

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3497	3152	14.03
2	A'	3451	3111	12.74
3	A'	3266	2944	11.28
4	A'	1770	1596	54.70
5	A'	1686	1520	22.00
6	A'	1576	1420	22.86
7	A'	1428	1287	12.38
8	A'	1422	1282	36.78
9	A'	1384	1247	3.68
10	A'	1096	988	78.35
11	A'	1070	964	13.15
12	A'	1010	910	2.61
13	A'	950	856	3.05
14	A'	941	848	16.79
15	A"	3320	2993	16.77
16	A"	1267	1142	0.04
17	A"	1135	1023	20.33
18	A"	1082	975	0.00
19	A"	861	776	9.28
20	A"	623	561	37.39
21	A"	422	380	9.70

Atom	x (Å)	y (Å)	z (Å)
N1	-1.200	0.351	0.000
C2	0.000	1.163	0.000
N3	1.111	0.514	0.000
C4	0.748	-0.918	0.000
C5	-0.775	-0.870	0.000
H6	-0.081	2.232	0.000
H7	1.154	-1.412	0.880
H8	1.154	-1.412	-0.880
H9	-1.439	-1.714	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4487	2.3161	2.3245	1.2922	2.1882	3.0689	3.0689	2.0791
C2	1.4487		1.2866	2.2115	2.1758	1.0716	2.9555	2.9555	3.2174
N3	2.3161	1.2866		1.4771	2.3393	2.0909	2.1176	2.1176	3.3864
C4	2.3245	2.2115	1.4771		1.5243	3.2570	1.0875	1.0875	2.3279
C5	1.2922	2.1758	2.3393	1.5243		3.1782	2.1884	2.1884	1.0743
H6	2.1882	1.0716	2.0909	3.2570	3.1782		3.9463	3.9463	4.1732
H7	3.0689	2.9555	2.1176	1.0875	2.1884	3.9463		1.7603	2.7549
H8	3.0689	2.9555	2.1176	1.0875	2.1884	3.9463	1.7603		2.7549
H9	2.0791	3.2174	3.3864	2.3279	1.0743	4.1732	2.7549	2.7549

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	115.590	N1	C2	H6	119.754
N1	C5	C4	110.974	N1	C5	H9	122.669
C2	N1	C5	104.941	C2	N3	C4	106.094
N3	C2	H6	124.656	N3	C4	C5	102.401
N3	C4	H7	110.395	N3	C4	H8	110.395
C4	C5	H9	126.357	C5	C4	H7	112.768
C5	C4	H8	112.768	H7	C4	H8	108.053

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

using model chemistry: HF/CEP-31G

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	0.033
2	C	-0.382
3	N	0.020
4	C	-0.189
5	C	-0.317
6	H	0.243
7	H	0.171
8	H	0.171
9	H	0.250

	x	y	z	Total
	-0.020	-2.609	0.000	2.609
CHELPG
AIM
ESP

	x	y	z
x	5.895	-0.549	0.000
y	-0.549	6.947	0.000
z	0.000	0.000	3.430

<r²>	68.913
(<r²>)^1/2	8.301

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

using model chemistry: HF/CEP-31G

States and conformations

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