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	hartrees
Energy at 0K	-226.096678
Energy at 298.15K	-226.102600
HF Energy	-226.096678
Nuclear repulsion energy	161.410879

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3260	3095	16.08
2	A'	3240	3076	10.13
3	A'	3081	2925	0.94
4	A'	1704	1617	45.96
5	A'	1605	1523	13.64
6	A'	1428	1355	20.37
7	A'	1347	1279	27.19
8	A'	1327	1260	5.63
9	A'	1280	1215	6.46
10	A'	1066	1012	54.39
11	A'	1030	978	17.16
12	A'	962	913	2.67
13	A'	889	844	3.08
14	A'	882	837	13.68
15	A"	3120	2962	0.97
16	A"	1174	1114	0.24
17	A"	1011	960	10.53
18	A"	970	921	0.86
19	A"	756	718	5.44
20	A"	569	540	21.86
21	A"	366	347	8.44

Atom	x (Å)	y (Å)	z (Å)
N1	-1.195	0.359	0.000
C2	0.000	1.126	0.000
N3	1.115	0.499	0.000
C4	0.728	-0.894	0.000
C5	-0.763	-0.849	0.000
H6	-0.070	2.208	0.000
H7	1.136	-1.408	0.878
H8	1.136	-1.408	-0.878
H9	-1.431	-1.704	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4200	2.3145	2.2955	1.2837	2.1637	3.0542	3.0542	2.0769
C2	1.4200		1.2792	2.1472	2.1175	1.0840	2.9127	2.9127	3.1715
N3	2.3145	1.2792		1.4461	2.3119	2.0796	2.1001	2.1001	3.3674
C4	2.2955	2.1472	1.4461		1.4913	3.2029	1.0964	1.0964	2.3063
C5	1.2837	2.1175	2.3119	1.4913		3.1345	2.1650	2.1650	1.0852
H6	2.1637	1.0840	2.0796	3.2029	3.1345		3.9117	3.9117	4.1418
H7	3.0542	2.9127	2.1001	1.0964	2.1650	3.9117		1.7568	2.7291
H8	3.0542	2.9127	2.1001	1.0964	2.1650	3.9117	1.7568		2.7291
H9	2.0769	3.1715	3.3674	2.3063	1.0852	4.1418	2.7291	2.7291

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.981	N1	C2	H6	118.952
N1	C5	C4	111.404	N1	C5	H9	122.274
C2	N1	C5	102.993	C2	N3	C4	103.808
N3	C2	H6	123.067	N3	C4	C5	103.814
N3	C4	H7	110.632	N3	C4	H8	110.632
C4	C5	H9	126.322	C5	C4	H7	112.683
C5	C4	H8	112.683	H7	C4	H8	106.477

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

using model chemistry: B1B95/6-31G*

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	-0.376
2	C	0.161
3	N	-0.366
4	C	-0.266
5	C	0.048
6	H	0.183
7	H	0.217
8	H	0.217
9	H	0.183

	x	y	z	Total
	0.038	-2.091	0.000	2.091
CHELPG
AIM
ESP

	x	y	z
x	6.047	-0.365	0.000
y	-0.365	7.177	0.000
z	0.000	0.000	3.419

<r²>	80.686
(<r²>)^1/2	8.983

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

using model chemistry: B1B95/6-31G*

States and conformations

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