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	hartrees
Energy at 0K	-224.700165
Energy at 298.15K	-224.706280
HF Energy	-224.700165
Nuclear repulsion energy	162.054873

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3633	3487	64.56
2	A'	3342	3208	0.58
3	A'	3317	3184	0.02
4	A'	3315	3181	2.65
5	A'	1549	1486	21.93
6	A'	1482	1422	6.62
7	A'	1414	1357	11.81
8	A'	1346	1292	10.74
9	A'	1288	1237	0.65
10	A'	1168	1121	0.65
11	A'	1132	1087	16.72
12	A'	1106	1062	16.13
13	A'	1068	1025	27.02
14	A'	970	931	3.54
15	A'	927	889	10.44
16	A"	933	895	2.84
17	A"	867	832	24.11
18	A"	789	758	37.97
19	A"	693	665	2.58
20	A"	675	647	156.85
21	A"	656	629	34.45

Atom	x (Å)	y (Å)
N1	0.000	1.111
C2	-1.104	0.288
C3	1.125	0.298
N4	-0.749	-0.990
C5	0.648	-0.990
H6	0.001	2.122
H7	-2.113	0.664
H8	2.126	0.693
H9	1.209	-1.907

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3776	1.3885	2.2301	2.1985	1.0111	2.1594	2.1666	3.2519
C2	1.3776		2.2298	1.3258	2.1686	2.1419	1.0762	3.2555	3.1892
C3	1.3885	2.2298		2.2737	1.3731	2.1430	3.2586	1.0756	2.2071
N4	2.2301	1.3258	2.2737		1.3968	3.2008	2.1435	3.3306	2.1623
C5	2.1985	2.1686	1.3731	1.3968		3.1784	3.2181	2.2392	1.0758
H6	1.0111	2.1419	2.1430	3.2008	3.1784		2.5678	2.5608	4.2070
H7	2.1594	1.0762	3.2586	2.1435	3.2181	2.5678		4.2385	4.2008
H8	2.1666	3.2555	1.0756	3.3306	2.2392	2.5608	4.2385		2.7573
H9	3.2519	3.1892	2.2071	2.1623	1.0758	4.2070	4.2008	2.7573

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.149	N1	C2	H7	122.813
N1	C3	C5	105.514	N1	C3	H8	122.605
C2	N1	C3	107.435	C2	N1	H6	126.770
C2	N4	C5	105.566	C3	N1	H6	125.794
C3	C5	N4	110.336	C3	C5	H9	128.237
N4	C2	H7	126.039	N4	C5	H9	121.427
C5	C3	H8	131.881

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

using model chemistry: PBE1PBE/3-21G*

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	-0.745
2	C	0.271
3	C	0.014
4	N	-0.521
5	C	-0.098
6	H	0.352
7	H	0.254
8	H	0.244
9	H	0.230

	x	y	z	Total
	1.223	3.721	0.000	3.917
CHELPG
AIM
ESP

	x	y	z
x	6.525	-0.263	0.000
y	-0.263	6.235	0.000
z	0.000	0.000	1.916

<r²>	80.535
(<r²>)^1/2	8.974

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

using model chemistry: PBE1PBE/3-21G*

States and conformations

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