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	hartrees
Energy at 0K	-226.287317
Energy at 298.15K	-226.293223
HF Energy	-226.287317
Nuclear repulsion energy	160.868744

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3199	3088	11.53
2	A'	3177	3066	9.69
3	A'	3027	2922	2.63
4	A'	1636	1579	46.63
5	A'	1533	1480	10.22
6	A'	1401	1352	21.29
7	A'	1320	1274	26.33
8	A'	1302	1257	5.88
9	A'	1255	1211	5.74
10	A'	1027	991	59.76
11	A'	989	955	11.65
12	A'	938	906	3.66
13	A'	871	841	3.87
14	A'	870	840	10.58
15	A"	3057	2950	0.79
16	A"	1157	1117	0.44
17	A"	1001	966	15.68
18	A"	962	928	1.54
19	A"	745	719	5.66
20	A"	561	541	20.05
21	A"	363	350	5.80

Atom	x (Å)	y (Å)	z (Å)
N1	-1.197	0.358	0.000
C2	0.000	1.135	0.000
N3	1.116	0.504	0.000
C4	0.730	-0.900	0.000
C5	-0.764	-0.855	0.000
H6	-0.073	2.215	0.000
H7	1.140	-1.411	0.879
H8	1.140	-1.411	-0.879
H9	-1.435	-1.707	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4269	2.3174	2.3012	1.2872	2.1707	3.0595	3.0595	2.0781
C2	1.4269		1.2820	2.1620	2.1311	1.0829	2.9243	2.9243	3.1833
N3	2.3174	1.2820		1.4563	2.3197	2.0841	2.1069	2.1069	3.3756
C4	2.3012	2.1620	1.4563		1.4950	3.2174	1.0959	1.0959	2.3105
C5	1.2872	2.1311	2.3197	1.4950		3.1465	2.1698	2.1698	1.0844
H6	2.1707	1.0829	2.0841	3.2174	3.1465		3.9233	3.9233	4.1515
H7	3.0595	2.9243	2.1069	1.0959	2.1698	3.9233		1.7575	2.7370
H8	3.0595	2.9243	2.1069	1.0959	2.1698	3.9233	1.7575		2.7370
H9	2.0781	3.1833	3.3756	2.3105	1.0844	4.1515	2.7370	2.7370

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.528	N1	C2	H6	119.105
N1	C5	C4	111.383	N1	C5	H9	122.150
C2	N1	C5	103.360	C2	N3	C4	104.108
N3	C2	H6	123.367	N3	C4	C5	103.620
N3	C4	H7	110.489	N3	C4	H8	110.489
C4	C5	H9	126.466	C5	C4	H7	112.843
C5	C4	H8	112.843	H7	C4	H8	106.617

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

using model chemistry: TPSSh/aug-cc-pVTZ

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	-0.464
2	C	-0.058
3	N	-0.547
4	C	0.317
5	C	-0.171
6	H	0.355
7	H	0.121
8	H	0.121
9	H	0.326

	x	y	z	Total
	0.035	-2.083	0.000	2.083
CHELPG
AIM
ESP

	x	y	z
x	7.744	-0.261	0.000
y	-0.261	8.308	0.000
z	0.000	0.000	4.989

<r²>	81.533
(<r²>)^1/2	9.030

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

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

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