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	hartrees
Energy at 0K	-226.261028
Energy at 298.15K	-226.266927
HF Energy	-226.261028
Nuclear repulsion energy	160.578560

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3205	3205	14.84
2	A'	3180	3180	11.77
3	A'	3034	3034	2.29
4	A'	1642	1642	43.14
5	A'	1539	1539	9.33
6	A'	1407	1407	21.58
7	A'	1319	1319	24.06
8	A'	1301	1301	5.33
9	A'	1255	1255	7.35
10	A'	1027	1027	60.58
11	A'	992	992	11.35
12	A'	938	938	3.90
13	A'	873	873	3.67
14	A'	872	872	12.59
15	A"	3065	3065	2.54
16	A"	1157	1157	0.36
17	A"	1001	1001	15.74
18	A"	959	959	1.16
19	A"	746	746	6.50
20	A"	561	561	20.94
21	A"	360	360	7.35

Atom	x (Å)	y (Å)	z (Å)
N1	-1.202	0.358	0.000
C2	0.000	1.134	0.000
N3	1.120	0.506	0.000
C4	0.732	-0.900	0.000
C5	-0.766	-0.855	0.000
H6	-0.075	2.215	0.000
H7	1.143	-1.410	0.880
H8	1.143	-1.410	-0.880
H9	-1.438	-1.708	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4304	2.3266	2.3075	1.2893	2.1721	3.0659	3.0659	2.0797
C2	1.4304		1.2842	2.1620	2.1315	1.0840	2.9244	2.9244	3.1851
N3	2.3266	1.2842		1.4586	2.3259	2.0859	2.1084	2.1084	3.3831
C4	2.3075	2.1620	1.4586		1.4989	3.2185	1.0971	1.0971	2.3158
C5	1.2893	2.1315	2.3259	1.4989		3.1473	2.1742	2.1742	1.0858
H6	2.1721	1.0840	2.0859	3.2185	3.1473		3.9244	3.9244	4.1533
H7	3.0659	2.9244	2.1084	1.0971	2.1742	3.9244		1.7609	2.7435
H8	3.0659	2.9244	2.1084	1.0971	2.1742	3.9244	1.7609		2.7435
H9	2.0797	3.1851	3.3831	2.3158	1.0858	4.1533	2.7435	2.7435

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.880	N1	C2	H6	118.868
N1	C5	C4	111.479	N1	C5	H9	122.002
C2	N1	C5	103.085	C2	N3	C4	103.861
N3	C2	H6	123.252	N3	C4	C5	103.696
N3	C4	H7	110.374	N3	C4	H8	110.374
C4	C5	H9	126.519	C5	C4	H7	112.847
C5	C4	H8	112.847	H7	C4	H8	106.748

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

using model chemistry: TPSSh/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	-0.292
2	C	0.153
3	N	-0.310
4	C	-0.118
5	C	0.017
6	H	0.120
7	H	0.157
8	H	0.157
9	H	0.116

	x	y	z	Total
	0.047	-2.070	0.000	2.071
CHELPG
AIM
ESP

	x	y	z
x	6.511	-0.349	0.000
y	-0.349	7.605	0.000
z	0.000	0.000	3.895

<r²>	81.549
(<r²>)^1/2	9.030

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

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

States and conformations

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