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	hartrees
Energy at 0K	-226.200601
Energy at 298.15K	-226.206419
HF Energy	-226.200601
Nuclear repulsion energy	159.624037

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3126	3115	10.69
2	A'	3102	3092	9.51
3	A'	2956	2945	2.37
4	A'	1563	1558	43.08
5	A'	1464	1459	7.48
6	A'	1357	1353	22.85
7	A'	1274	1270	19.86
8	A'	1258	1254	4.63
9	A'	1212	1208	7.26
10	A'	979	975	58.58
11	A'	937	934	5.07
12	A'	900	897	5.40
13	A'	847	844	10.64
14	A'	840	838	4.96
15	A"	2977	2967	0.72
16	A"	1121	1117	0.46
17	A"	965	962	15.07
18	A"	926	923	0.84
19	A"	726	723	6.70
20	A"	551	549	19.13
21	A"	366	365	5.89

Atom	x (Å)	y (Å)	z (Å)
N1	-1.205	0.358	0.000
C2	0.000	1.146	0.000
N3	1.124	0.511	0.000
C4	0.735	-0.908	0.000
C5	-0.770	-0.863	0.000
H6	-0.077	2.231	0.000
H7	1.150	-1.421	0.882
H8	1.150	-1.421	-0.882
H9	-1.443	-1.719	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4399	2.3344	2.3171	1.2965	2.1864	3.0807	3.0807	2.0911
C2	1.4399		1.2912	2.1818	2.1516	1.0875	2.9475	2.9475	3.2081
N3	2.3344	1.2912		1.4713	2.3399	2.0977	2.1231	2.1231	3.4003
C4	2.3171	2.1818	1.4713		1.5058	3.2423	1.1010	1.1010	2.3240
C5	1.2965	2.1516	2.3399	1.5058		3.1706	2.1855	2.1855	1.0889
H6	2.1864	1.0875	2.0977	3.2423	3.1706		3.9515	3.9515	4.1797
H7	3.0807	2.9475	2.1231	1.1010	2.1855	3.9515		1.7634	2.7553
H8	3.0807	2.9475	2.1231	1.1010	2.1855	3.9515	1.7634		2.7553
H9	2.0911	3.2081	3.4003	2.3240	1.0889	4.1797	2.7553	2.7553

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.358	N1	C2	H6	119.126
N1	C5	C4	111.331	N1	C5	H9	122.232
C2	N1	C5	103.556	C2	N3	C4	104.140
N3	C2	H6	123.516	N3	C4	C5	103.616
N3	C4	H7	110.422	N3	C4	H8	110.422
C4	C5	H9	126.437	C5	C4	H7	113.018
C5	C4	H8	113.018	H7	C4	H8	106.408

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

using model chemistry: BLYP/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	-0.361
2	C	-0.243
3	N	-0.453
4	C	0.044
5	C	-0.367
6	H	0.499
7	H	0.195
8	H	0.195
9	H	0.491

	x	y	z	Total
	0.076	-2.081	0.000	2.082
CHELPG
AIM
ESP

	x	y	z
x	8.192	-0.258	0.000
y	-0.258	8.694	0.000
z	0.000	0.000	5.224

<r²>	82.881
(<r²>)^1/2	9.104

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

using model chemistry: BLYP/aug-cc-pVTZ

States and conformations

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