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	hartrees
Energy at 0K	-226.133996
Energy at 298.15K	-226.139934
HF Energy	-226.133996
Nuclear repulsion energy	160.831383

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3233	3233	7.37
2	A'	3220	3220	5.93
3	A'	3068	3068	1.87
4	A'	1698	1698	51.15
5	A'	1603	1603	14.71
6	A'	1379	1379	22.76
7	A'	1328	1328	34.26
8	A'	1310	1310	4.33
9	A'	1250	1250	4.33
10	A'	1057	1057	47.97
11	A'	1026	1026	24.58
12	A'	953	953	3.10
13	A'	891	891	3.37
14	A'	884	884	12.64
15	A"	3111	3111	0.10
16	A"	1149	1149	0.32
17	A"	1010	1010	16.83
18	A"	978	978	1.11
19	A"	753	753	5.20
20	A"	569	569	22.65
21	A"	357	357	6.16

Atom	x (Å)	y (Å)	z (Å)
N1	-1.197	0.355	0.000
C2	0.000	1.136	0.000
N3	1.113	0.504	0.000
C4	0.733	-0.899	0.000
C5	-0.764	-0.855	0.000
H6	-0.073	2.222	0.000
H7	1.142	-1.408	0.885
H8	1.142	-1.408	-0.885
H9	-1.436	-1.714	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4290	2.3149	2.3013	1.2853	2.1786	3.0595	3.0595	2.0828
C2	1.4290		1.2804	2.1626	2.1328	1.0883	2.9254	2.9254	3.1910
N3	2.3149	1.2804		1.4529	2.3177	2.0883	2.1066	2.1066	3.3786
C4	2.3013	2.1626	1.4529		1.4979	3.2229	1.1000	1.1000	2.3168
C5	1.2853	2.1328	2.3177	1.4979		3.1535	2.1730	2.1730	1.0900
H6	2.1786	1.0883	2.0883	3.2229	3.1535		3.9287	3.9287	4.1647
H7	3.0595	2.9254	2.1066	1.1000	2.1730	3.9287		1.7703	2.7422
H8	3.0595	2.9254	2.1066	1.1000	2.1730	3.9287	1.7703		2.7422
H9	2.0828	3.1910	3.3786	2.3168	1.0900	4.1647	2.7422	2.7422

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.283	N1	C2	H6	119.252
N1	C5	C4	111.328	N1	C5	H9	122.316
C2	N1	C5	103.456	C2	N3	C4	104.417
N3	C2	H6	123.465	N3	C4	C5	103.515
N3	C4	H7	110.458	N3	C4	H8	110.458
C4	C5	H9	126.356	C5	C4	H7	112.635
C5	C4	H8	112.635	H7	C4	H8	107.168

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

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

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	-0.356
2	C	0.517
3	N	-0.283
4	C	0.962
5	C	0.340
6	H	-0.254
7	H	-0.295
8	H	-0.295
9	H	-0.335

	x	y	z	Total
	0.032	-2.090	0.000	2.090
CHELPG
AIM
ESP

	x	y	z
x	7.462	-0.301	0.000
y	-0.301	8.142	0.000
z	0.000	0.000	4.924

<r²>	81.638
(<r²>)^1/2	9.035

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

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

States and conformations

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