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	hartrees
Energy at 0K	-225.963085
Energy at 298.15K	-225.968941
HF Energy	-225.963085
Nuclear repulsion energy	161.959196

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3548	3528	35.36
2	A'	3212	3193	1.57
3	A'	3182	3164	1.04
4	A'	3176	3157	5.21
5	A'	1507	1498	7.96
6	A'	1464	1455	15.16
7	A'	1407	1399	7.79
8	A'	1335	1328	6.23
9	A'	1223	1216	0.96
10	A'	1159	1153	3.43
11	A'	1105	1099	3.05
12	A'	1062	1056	27.39
13	A'	1043	1037	21.54
14	A'	908	903	2.06
15	A'	868	863	9.61
16	A"	823	818	5.82
17	A"	761	757	38.21
18	A"	692	688	20.50
19	A"	665	661	0.79
20	A"	630	627	13.49
21	A"	511	508	71.45

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		1.3734	1.3835	2.2368	2.1944	1.0197	2.1660	2.1712	3.2660
C2	1.3734		2.2216	1.3274	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	1.3274	2.2817		1.3825	3.2142	2.1612	3.3576	2.1644
C5	2.1944	2.1489	1.3853	1.3825		3.1858	3.2178	2.2771	1.0958
H6	1.0197	2.1439	2.1478	3.2142	3.1858		2.5681	2.5650	4.2324
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	2.2771	2.5650	4.2575		2.8035
H9	3.2660	3.1910	2.2307	2.1644	1.0958	4.2324	4.2213	2.8035

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.816	N1	C2	H7	122.224
N1	C3	C5	104.848	N1	C3	H8	122.030
C2	N1	C3	107.380	C2	N1	H6	126.612
C2	N4	C5	104.912	C3	N1	H6	126.009
C3	C5	N4	111.045	C3	C5	H9	127.689
N4	C2	H7	125.959	N4	C5	H9	121.266
C5	C3	H8	133.122

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

using model chemistry: PBEPBE/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	0.014
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>	80.693
(<r²>)^1/2	8.983

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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