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	hartrees
Energy at 0K	-226.187586
Energy at 298.15K	-226.193588
HF Energy	-226.187586
Nuclear repulsion energy	163.779874

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3717	3717	49.53
2	A'	3299	3299	3.18
3	A'	3269	3269	2.69
4	A'	3263	3263	9.66
5	A'	1594	1594	15.66
6	A'	1535	1535	20.01
7	A'	1476	1476	14.95
8	A'	1399	1399	7.76
9	A'	1292	1292	0.41
10	A'	1191	1191	4.29
11	A'	1165	1165	1.91
12	A'	1115	1115	28.07
13	A'	1089	1089	35.19
14	A'	955	955	2.68
15	A'	915	915	7.93
16	A"	878	878	6.44
17	A"	820	820	31.93
18	A"	725	725	43.59
19	A"	690	690	5.94
20	A"	655	655	11.49
21	A"	541	541	112.25

Atom	x (Å)	y (Å)
N1	0.000	1.101
C2	-1.084	0.280
C3	1.115	0.298
N4	-0.740	-0.981
C5	0.632	-0.980
H6	-0.009	2.105
H7	-2.095	0.660
H8	2.114	0.703
H9	1.192	-1.903

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3598	1.3741	2.2094	2.1746	1.0044	2.1412	2.1512	3.2319
C2	1.3598		2.1991	1.3069	2.1291	2.1183	1.0804	3.2258	3.1540
C3	1.3741	2.1991		2.2530	1.3655	2.1287	3.2307	1.0778	2.2021
N4	2.2094	1.3069	2.2530		1.3725	3.1715	2.1283	3.3135	2.1412
C5	2.1746	2.1291	1.3655	1.3725		3.1510	3.1827	2.2416	1.0798
H6	1.0044	2.1183	2.1287	3.1715	3.1510		2.5378	2.5448	4.1845
H7	2.1412	1.0804	3.2307	2.1283	3.1827	2.5378		4.2095	4.1688
H8	2.1512	3.2258	1.0778	3.3135	2.2416	2.5448	4.2095		2.7637
H9	3.2319	3.1540	2.2021	2.1412	1.0798	4.1845	4.1688	2.7637

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.876	N1	C2	H7	122.263
N1	C3	C5	105.071	N1	C3	H8	122.175
C2	N1	C3	107.098	C2	N1	H6	126.607
C2	N4	C5	105.211	C3	N1	H6	126.294
C3	C5	N4	110.744	C3	C5	H9	128.069
N4	C2	H7	125.861	N4	C5	H9	121.187
C5	C3	H8	132.754

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

using model chemistry: wB97X-D/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	-0.509
2	C	0.065
3	C	-0.090
4	N	-0.303
5	C	-0.193
6	H	0.362
7	H	0.227
8	H	0.229
9	H	0.212

	x	y	z	Total
	1.127	3.690	0.000	3.858
CHELPG
AIM
ESP

	x	y	z
x	7.206	-0.171	0.000
y	-0.171	6.910	0.000
z	0.000	0.000	3.281

<r²>	79.263
(<r²>)^1/2	8.903

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

using model chemistry: wB97X-D/6-311G*

States and conformations

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