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	hartrees
Energy at 0K	-225.963093
Energy at 298.15K	-225.968947
HF Energy	-225.963093
Nuclear repulsion energy	161.960211

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3548	3528	35.36
2	A'	3210	3192	1.55
3	A'	3181	3163	1.08
4	A'	3175	3156	5.18
5	A'	1507	1499	7.94
6	A'	1464	1455	15.21
7	A'	1407	1399	7.78
8	A'	1336	1328	6.20
9	A'	1224	1216	0.95
10	A'	1160	1153	3.38
11	A'	1105	1099	3.10
12	A'	1062	1056	27.37
13	A'	1044	1038	21.60
14	A'	909	903	2.07
15	A'	868	863	9.57
16	A"	823	818	5.81
17	A"	762	757	38.11
18	A"	692	688	20.50
19	A"	665	662	0.87
20	A"	630	626	13.15
21	A"	509	507	71.78

Atom	x (Å)	y (Å)
N1	0.000	1.111
C2	-1.096	0.283
C3	1.126	0.307
N4	-0.746	-0.998
C5	0.637	-0.989
H6	-0.009	2.131
H7	-2.121	0.670
H8	2.137	0.724
H9	1.211	-1.922

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3733	1.3835	2.2368	2.1944	1.0197	2.1660	2.1712	3.2660
C2	1.3733		2.2216	1.3275	2.1489	2.1439	1.0957	3.2621	3.1910
C3	1.3835	2.2216		2.2817	1.3853	2.1478	3.2668	1.0934	2.2307
N4	2.2368	1.3275	2.2817		1.3825	3.2142	2.1612	3.3576	2.1643
C5	2.1944	2.1489	1.3853	1.3825		3.1857	3.2178	2.2772	1.0958
H6	1.0197	2.1439	2.1478	3.2142	3.1857		2.5681	2.5649	4.2323
H7	2.1660	1.0957	3.2668	2.1612	3.2178	2.5681		4.2575	4.2213
H8	2.1712	3.2621	1.0934	3.3576	2.2772	2.5649	4.2575		2.8036
H9	3.2660	3.1910	2.2307	2.1643	1.0958	4.2323	4.2213	2.8036

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.815	N1	C2	H7	122.228
N1	C3	C5	104.846	N1	C3	H8	122.029
C2	N1	C3	107.383	C2	N1	H6	126.610
C2	N4	C5	104.911	C3	N1	H6	126.008
C3	C5	N4	111.046	C3	C5	H9	127.692
N4	C2	H7	125.956	N4	C5	H9	121.263
C5	C3	H8	133.125

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

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	-0.048
2	C	0.117
3	C	0.016
4	N	-0.199
5	C	0.013
6	H	0.090
7	H	0.017
8	H	0.003
9	H	-0.009

	x	y	z	Total
	0.976	3.459	0.000	3.594
CHELPG
AIM
ESP

	x	y	z
x	7.657	-0.247	0.000
y	-0.247	7.216	0.000
z	0.000	0.000	2.995

<r²>	80.692
(<r²>)^1/2	8.983

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

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