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	hartrees
Energy at 0K	-226.140198
Energy at 298.15K	-226.146199
HF Energy	-226.140198
Nuclear repulsion energy	163.843595

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3717	3555	66.59
2	A'	3323	3179	0.94
3	A'	3296	3153	1.04
4	A'	3291	3148	5.01
5	A'	1592	1523	13.88
6	A'	1536	1470	24.00
7	A'	1471	1407	14.83
8	A'	1407	1346	8.06
9	A'	1293	1237	0.77
10	A'	1201	1149	4.11
11	A'	1164	1113	3.98
12	A'	1117	1069	29.90
13	A'	1092	1045	30.91
14	A'	940	899	2.28
15	A'	900	861	5.78
16	A"	880	842	4.70
17	A"	824	789	40.88
18	A"	740	708	46.10
19	A"	682	653	2.78
20	A"	646	618	17.71
21	A"	546	522	96.16

Atom	x (Å)	y (Å)
N1	0.000	1.100
C2	-1.085	0.281
C3	1.114	0.300
N4	-0.738	-0.982
C5	0.631	-0.980
H6	-0.012	2.105
H7	-2.095	0.659
H8	2.113	0.702
H9	1.195	-1.900

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3589	1.3713	2.2082	2.1733	1.0055	2.1410	2.1500	3.2284
C2	1.3589		2.1987	1.3094	2.1293	2.1163	1.0790	3.2252	3.1544
C3	1.3713	2.1987		2.2521	1.3681	2.1273	3.2292	1.0769	2.2011
N4	2.2082	1.3094	2.2521		1.3689	3.1710	2.1295	3.3109	2.1393
C5	2.1733	2.1293	1.3681	1.3689		3.1513	3.1811	2.2418	1.0786
H6	1.0055	2.1163	2.1273	3.1710	3.1513		2.5361	2.5460	4.1825
H7	2.1410	1.0790	3.2292	2.1295	3.1811	2.5361		4.2083	4.1677
H8	2.1500	3.2252	1.0769	3.3109	2.2418	2.5460	4.2083		2.7592
H9	3.2284	3.1544	2.2011	2.1393	1.0786	4.1825	4.1677	2.7592

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.684	N1	C2	H7	122.440
N1	C3	C5	105.002	N1	C3	H8	122.399
C2	N1	C3	107.286	C2	N1	H6	126.379
C2	N4	C5	105.290	C3	N1	H6	126.336
C3	C5	N4	110.739	C3	C5	H9	127.835
N4	C2	H7	125.877	N4	C5	H9	121.426
C5	C3	H8	132.600

All results from a given calculation for C₃H₄N₂ (1H-Imidazole)

using model chemistry: B1B95/6-31+G**

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	-0.362
2	C	0.065
3	C	-0.091
4	N	-0.298
5	C	-0.104
6	H	0.318
7	H	0.158
8	H	0.166
9	H	0.149

	x	y	z	Total
	1.186	3.690	0.000	3.876
CHELPG
AIM
ESP

	x	y	z
x	7.918	-0.001	0.000
y	-0.001	7.641	0.000
z	0.000	0.000	4.457

<r²>	79.547
(<r²>)^1/2	8.919

All results from a given calculation for C3H4N2 (1H-Imidazole)

using model chemistry: B1B95/6-31+G**

States and conformations

All results from a given calculation for C₃H₄N₂ (1H-Imidazole)