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	hartrees
Energy at 0K	-225.974173
Energy at 298.15K	-225.979987
HF Energy	-225.974173
Nuclear repulsion energy	159.977156

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3133	3104	12.63
2	A'	3113	3084	9.83
3	A'	2967	2940	0.93
4	A'	1587	1572	38.58
5	A'	1488	1474	6.65
6	A'	1336	1324	28.31
7	A'	1271	1260	21.04
8	A'	1254	1243	4.08
9	A'	1202	1191	8.39
10	A'	1008	999	48.97
11	A'	972	964	16.72
12	A'	918	910	4.63
13	A'	858	850	6.79
14	A'	856	848	10.27
15	A"	2997	2970	0.62
16	A"	1111	1100	0.32
17	A"	957	948	14.60
18	A"	920	911	1.14
19	A"	717	710	7.95
20	A"	551	546	18.98
21	A"	354	351	8.59

Atom	x (Å)	y (Å)	z (Å)
N1	-1.205	0.364	0.000
C2	0.000	1.137	0.000
N3	1.127	0.503	0.000
C4	0.731	-0.902	0.000
C5	-0.769	-0.858	0.000
H6	-0.070	2.227	0.000
H7	1.146	-1.422	0.883
H8	1.146	-1.422	-0.883
H9	-1.448	-1.715	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4315	2.3366	2.3130	1.2977	2.1813	3.0818	3.0818	2.0936
C2	1.4315		1.2932	2.1653	2.1376	1.0924	2.9390	2.9390	3.1984
N3	2.3366	1.2932		1.4596	2.3339	2.0987	2.1175	2.1175	3.3989
C4	2.3130	2.1653	1.4596		1.5001	3.2293	1.1056	1.1056	2.3255
C5	1.2977	2.1376	2.3339	1.5001		3.1629	2.1827	2.1827	1.0937
H6	2.1813	1.0924	2.0987	3.2293	3.1629		3.9457	3.9457	4.1759
H7	3.0818	2.9390	2.1175	1.1056	2.1827	3.9457		1.7656	2.7559
H8	3.0818	2.9390	2.1175	1.1056	2.1827	3.9457	1.7656		2.7559
H9	2.0936	3.1984	3.3989	2.3255	1.0937	4.1759	2.7559	2.7559

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	118.002	N1	C2	H6	118.990
N1	C5	C4	111.319	N1	C5	H9	121.965
C2	N1	C5	103.010	C2	N3	C4	103.573
N3	C2	H6	123.008	N3	C4	C5	104.097
N3	C4	H7	110.514	N3	C4	H8	110.514
C4	C5	H9	126.716	C5	C4	H7	112.918
C5	C4	H8	112.918	H7	C4	H8	105.971

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

using model chemistry: PBEPBE/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	-0.248
2	C	0.101
3	N	-0.260
4	C	-0.170
5	C	-0.007
6	H	0.124
7	H	0.168
8	H	0.168
9	H	0.122

	x	y	z	Total
	0.104	-2.057	0.000	2.059
CHELPG
AIM
ESP

	x	y	z
x	6.692	-0.334	0.000
y	-0.334	7.817	0.000
z	0.000	0.000	3.971

<r²>	82.097
(<r²>)^1/2	9.061

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

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

States and conformations

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