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	hartrees
Energy at 0K	-226.147539
Energy at 298.15K	-226.153467
HF Energy	-226.147539
Nuclear repulsion energy	161.186334

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3236	3236	11.12
2	A'	3221	3221	8.35
3	A'	3070	3070	0.84
4	A'	1707	1707	51.61
5	A'	1607	1607	14.18
6	A'	1423	1423	21.21
7	A'	1337	1337	31.06
8	A'	1322	1322	5.08
9	A'	1273	1273	6.38
10	A'	1051	1051	60.45
11	A'	1024	1024	17.92
12	A'	953	953	3.23
13	A'	894	894	2.92
14	A'	888	888	13.37
15	A"	3109	3109	0.57
16	A"	1178	1178	0.36
17	A"	1017	1017	15.79
18	A"	978	978	0.53
19	A"	761	761	6.40
20	A"	571	571	23.52
21	A"	353	353	7.55

Atom	x (Å)	y (Å)	z (Å)
N1	-1.197	0.351	0.000
C2	0.000	1.131	0.000
N3	1.111	0.507	0.000
C4	0.735	-0.896	0.000
C5	-0.763	-0.853	0.000
H6	-0.078	2.212	0.000
H7	1.144	-1.402	0.881
H8	1.144	-1.402	-0.881
H9	-1.432	-1.708	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4294	2.3131	2.2992	1.2792	2.1719	3.0544	3.0544	2.0719
C2	1.4294		1.2739	2.1563	2.1260	1.0836	2.9158	2.9158	3.1798
N3	2.3131	1.2739		1.4525	2.3155	2.0786	2.1026	2.1026	3.3719
C4	2.2992	2.1563	1.4525		1.4989	3.2126	1.0951	1.0951	2.3136
C5	1.2792	2.1260	2.3155	1.4989		3.1406	2.1718	2.1718	1.0852
H6	2.1719	1.0836	2.0786	3.2126	3.1406		3.9155	3.9155	4.1471
H7	3.0544	2.9158	2.1026	1.0951	2.1718	3.9155		1.7612	2.7394
H8	3.0544	2.9158	2.1026	1.0951	2.1718	3.9155	1.7612		2.7394
H9	2.0719	3.1798	3.3719	2.3136	1.0852	4.1471	2.7394	2.7394

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.552	N1	C2	H6	118.958
N1	C5	C4	111.465	N1	C5	H9	122.181
C2	N1	C5	103.290	C2	N3	C4	104.343
N3	C2	H6	123.490	N3	C4	C5	103.350
N3	C4	H7	110.462	N3	C4	H8	110.462
C4	C5	H9	126.354	C5	C4	H7	112.771
C5	C4	H8	112.771	H7	C4	H8	107.056

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

using model chemistry: M06-2X/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	-0.298
2	C	0.040
3	N	-0.277
4	C	-0.442
5	C	-0.041
6	H	0.240
7	H	0.271
8	H	0.271
9	H	0.236

	x	y	z	Total
	0.041	-2.085	0.000	2.086
CHELPG
AIM
ESP

	x	y	z
x	6.256	-0.399	0.000
y	-0.399	7.356	0.000
z	0.000	0.000	3.771

<r²>	81.239
(<r²>)^1/2	9.013

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

using model chemistry: M06-2X/6-311G*

States and conformations

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