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	hartrees
Energy at 0K	-226.181725
Energy at 298.15K	-226.187670
HF Energy	-226.181725
Nuclear repulsion energy	161.440566

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3223	3081	7.08
2	A'	3208	3065	4.92
3	A'	3061	2925	1.75
4	A'	1696	1621	56.68
5	A'	1596	1525	15.22
6	A'	1403	1341	20.26
7	A'	1332	1273	33.55
8	A'	1315	1256	4.39
9	A'	1264	1208	4.59
10	A'	1048	1001	58.19
11	A'	1021	975	20.03
12	A'	952	910	3.13
13	A'	889	850	3.15
14	A'	884	844	11.70
15	A"	3098	2960	0.00
16	A"	1167	1115	0.42
17	A"	1020	974	14.99
18	A"	987	943	0.99
19	A"	760	726	4.21
20	A"	569	544	23.01
21	A"	357	341	5.95

Atom	x (Å)	y (Å)	z (Å)
N1	-1.193	0.350	0.000
C2	0.000	1.133	0.000
N3	1.107	0.506	0.000
C4	0.732	-0.895	0.000
C5	-0.761	-0.853	0.000
H6	-0.078	2.212	0.000
H7	1.138	-1.403	0.879
H8	1.138	-1.403	-0.879
H9	-1.425	-1.708	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4274	2.3060	2.2931	1.2778	2.1703	3.0465	3.0465	2.0710
C2	1.4274		1.2726	2.1564	2.1266	1.0814	2.9155	2.9155	3.1785
N3	2.3060	1.2726		1.4505	2.3102	2.0771	2.1020	2.1020	3.3638
C4	2.2931	2.1564	1.4505		1.4941	3.2107	1.0932	1.0932	2.3054
C5	1.2778	2.1266	2.3102	1.4941		3.1395	2.1639	2.1639	1.0828
H6	2.1703	1.0814	2.0771	3.2107	3.1395		3.9138	3.9138	4.1447
H7	3.0465	2.9155	2.1020	1.0932	2.1639	3.9138		1.7579	2.7267
H8	3.0465	2.9155	2.1020	1.0932	2.1639	3.9138	1.7579		2.7267
H9	2.0710	3.1785	3.3638	2.3054	1.0828	4.1447	2.7267	2.7267

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.200	N1	C2	H6	119.141
N1	C5	C4	111.399	N1	C5	H9	122.420
C2	N1	C5	103.509	C2	N3	C4	104.540
N3	C2	H6	123.659	N3	C4	C5	103.352
N3	C4	H7	110.666	N3	C4	H8	110.666
C4	C5	H9	126.180	C5	C4	H7	112.593
C5	C4	H8	112.593	H7	C4	H8	107.021

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

using model chemistry: M06-2X/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	-0.487
2	C	-0.242
3	N	-0.496
4	C	-0.184
5	C	-0.274
6	H	0.538
7	H	0.312
8	H	0.312
9	H	0.522

	x	y	z	Total
	0.028	-2.096	0.000	2.096
CHELPG
AIM
ESP

	x	y	z
x	7.383	-0.287	0.000
y	-0.287	8.063	0.000
z	0.000	0.000	4.892

<r²>	81.172
(<r²>)^1/2	9.010

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

using model chemistry: M06-2X/aug-cc-pVTZ

States and conformations

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