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	hartrees
Energy at 0K	-224.924400
Energy at 298.15K	-224.930270
HF Energy	-224.924400
Nuclear repulsion energy	158.161087

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3271	3157	9.04
2	A'	3237	3123	5.22
3	A'	3080	2972	0.03
4	A'	1573	1518	25.83
5	A'	1502	1449	9.52
6	A'	1445	1394	15.88
7	A'	1301	1256	14.85
8	A'	1290	1245	3.04
9	A'	1244	1200	14.63
10	A'	982	948	46.03
11	A'	936	903	2.46
12	A'	895	863	5.04
13	A'	841	812	11.04
14	A'	807	779	14.44
15	A"	3121	3011	0.25
16	A"	1179	1137	0.06
17	A"	1006	970	20.12
18	A"	967	933	0.68
19	A"	769	742	12.49
20	A"	575	555	18.72
21	A"	380	366	12.45

Atom	x (Å)	y (Å)	z (Å)
N1	-1.221	0.342	0.000
C2	0.000	1.167	0.000
N3	1.126	0.534	0.000
C4	0.747	-0.924	0.000
C5	-0.771	-0.878	0.000
H6	-0.101	2.240	0.000
H7	1.162	-1.407	0.892
H8	1.162	-1.407	-0.892
H9	-1.422	-1.741	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4732	2.3547	2.3398	1.3003	2.2038	3.0867	3.0867	2.0929
C2	1.4732		1.2921	2.2202	2.1855	1.0782	2.9610	2.9610	3.2370
N3	2.3547	1.2921		1.5061	2.3650	2.1022	2.1357	2.1357	3.4158
C4	2.3398	2.2202	1.5061		1.5188	3.2759	1.0953	1.0953	2.3178
C5	1.3003	2.1855	2.3650	1.5188		3.1896	2.1930	2.1930	1.0809
H6	2.2038	1.0782	2.1022	3.2759	3.1896		3.9611	3.9611	4.1948
H7	3.0867	2.9610	2.1357	1.0953	2.1930	3.9611		1.7830	2.7533
H8	3.0867	2.9610	2.1357	1.0953	2.1930	3.9611	1.7830		2.7533
H9	2.0929	3.2370	3.4158	2.3178	1.0809	4.1948	2.7533	2.7533

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	116.608	N1	C2	H6	118.664
N1	C5	C4	111.955	N1	C5	H9	122.755
C2	N1	C5	103.821	C2	N3	C4	104.760
N3	C2	H6	124.728	N3	C4	C5	102.856
N3	C4	H7	109.352	N3	C4	H8	109.352
C4	C5	H9	125.290	C5	C4	H7	113.048
C5	C4	H8	113.048	H7	C4	H8	108.964

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

using model chemistry: B3LYP/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	-0.434
2	C	0.174
3	N	-0.415
4	C	-0.341
5	C	0.050
6	H	0.234
7	H	0.256
8	H	0.256
9	H	0.220

	x	y	z	Total
	0.197	-2.077	0.000	2.087
CHELPG
AIM
ESP

	x	y	z
x	5.505	-0.382	0.000
y	-0.382	6.900	0.000
z	0.000	0.000	2.979

<r²>	83.573
(<r²>)^1/2	9.142

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

using model chemistry: B3LYP/3-21G

States and conformations

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