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	hartrees
Energy at 0K	-226.000958
Energy at 298.15K	-226.006778
HF Energy	-226.000958
Nuclear repulsion energy	160.264915

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3129	3109	9.69
2	A'	3110	3090	8.27
3	A'	2962	2942	1.54
4	A'	1580	1569	42.48
5	A'	1481	1471	7.49
6	A'	1329	1321	28.41
7	A'	1272	1264	23.31
8	A'	1255	1247	4.31
9	A'	1202	1194	6.32
10	A'	1009	1002	48.72
11	A'	970	964	16.71
12	A'	920	914	4.45
13	A'	855	850	8.19
14	A'	853	848	6.76
15	A"	2989	2970	0.02
16	A"	1110	1103	0.42
17	A"	957	951	14.56
18	A"	923	917	1.87
19	A"	715	711	6.67
20	A"	551	547	18.74
21	A"	355	353	6.80

Atom	x (Å)	y (Å)	z (Å)
N1	-1.200	0.364	0.000
C2	0.000	1.138	0.000
N3	1.123	0.501	0.000
C4	0.728	-0.902	0.000
C5	-0.767	-0.857	0.000
H6	-0.068	2.227	0.000
H7	1.143	-1.422	0.881
H8	1.143	-1.422	-0.881
H9	-1.444	-1.714	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4283	2.3273	2.3063	1.2960	2.1797	3.0747	3.0747	2.0922
C2	1.4283		1.2913	2.1658	2.1381	1.0906	2.9387	2.9387	3.1969
N3	2.3273	1.2913		1.4571	2.3277	2.0971	2.1151	2.1151	3.3906
C4	2.3063	2.1658	1.4571		1.4956	3.2280	1.1040	1.1040	2.3190
C5	1.2960	2.1381	2.3277	1.4956		3.1624	2.1774	2.1774	1.0918
H6	2.1797	1.0906	2.0971	3.2280	3.1624		3.9439	3.9439	4.1739
H7	3.0747	2.9387	2.1151	1.1040	2.1774	3.9439		1.7620	2.7481
H8	3.0747	2.9387	2.1151	1.1040	2.1774	3.9439	1.7620		2.7481
H9	2.0922	3.1969	3.3906	2.3190	1.0918	4.1739	2.7481	2.7481

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.599	N1	C2	H6	119.240
N1	C5	C4	111.213	N1	C5	H9	122.147
C2	N1	C5	103.304	C2	N3	C4	103.837
N3	C2	H6	123.161	N3	C4	C5	104.047
N3	C4	H7	110.598	N3	C4	H8	110.598
C4	C5	H9	126.640	C5	C4	H7	112.908
C5	C4	H8	112.908	H7	C4	H8	105.883

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

using model chemistry: PBEPBE/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	-0.362
2	C	-0.243
3	N	-0.448
4	C	0.001
5	C	-0.373
6	H	0.506
7	H	0.213
8	H	0.213
9	H	0.492

	x	y	z	Total
	0.092	-2.099	0.000	2.101
CHELPG
AIM
ESP

	x	y	z
x	8.114	-0.257	0.000
y	-0.257	8.623	0.000
z	0.000	0.000	5.166

<r²>	82.153
(<r²>)^1/2	9.064

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

using model chemistry: PBEPBE/aug-cc-pVTZ

States and conformations

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