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	hartrees
Energy at 0K	-226.001380
Energy at 298.15K	-226.007339
HF Energy	-225.760609
Nuclear repulsion energy	162.596957

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3667	3512	60.04
2	A'	3307	3167	1.13
3	A'	3279	3140	0.83
4	A'	3274	3135	4.97
5	A'	1557	1492	8.97
6	A'	1513	1449	16.45
7	A'	1457	1395	12.13
8	A'	1373	1315	6.85
9	A'	1274	1220	0.57
10	A'	1177	1127	4.55
11	A'	1143	1095	2.64
12	A'	1095	1048	21.58
13	A'	1077	1031	30.35
14	A'	938	899	2.00
15	A'	902	864	8.12
16	A"	859	823	4.73
17	A"	807	773	33.47
18	A"	724	694	27.10
19	A"	683	654	2.08
20	A"	648	620	13.58
21	A"	513	491	81.95

Atom	x (Å)	y (Å)
N1	0.000	1.111
C2	-1.090	0.282
C3	1.122	0.302
N4	-0.747	-0.990
C5	0.637	-0.989
H6	-0.012	2.123
H7	-2.109	0.667
H8	2.129	0.709
H9	1.204	-1.917

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3698	1.3832	2.2303	2.1948	1.0114	2.1551	2.1669	3.2594
C2	1.3698		2.2121	1.3171	2.1441	2.1335	1.0893	3.2475	3.1779
C3	1.3832	2.2121		2.2726	1.3794	2.1445	3.2513	1.0863	2.2214
N4	2.2303	1.3171	2.2726		1.3843	3.1985	2.1447	3.3410	2.1606
C5	2.1948	2.1441	1.3794	1.3843		3.1786	3.2066	2.2607	1.0880
H6	1.0114	2.1335	2.1445	3.1985	3.1786		2.5527	2.5655	4.2192
H7	2.1551	1.0893	3.2513	2.1447	3.2066	2.5527		4.2383	4.2018
H8	2.1669	3.2475	1.0863	3.3410	2.2607	2.5655	4.2383		2.7849
H9	3.2594	3.1779	2.2214	2.1606	1.0880	4.2192	4.2018	2.7849

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	112.197	N1	C2	H7	122.000
N1	C3	C5	105.206	N1	C3	H8	122.214
C2	N1	C3	106.932	C2	N1	H6	126.613
C2	N4	C5	105.037	C3	N1	H6	126.455
C3	C5	N4	110.628	C3	C5	H9	128.003
N4	C2	H7	125.803	N4	C5	H9	121.369
C5	C3	H8	132.580

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

using model chemistry: B2PLYP/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	-0.086
2	C	0.136
3	C	0.018
4	N	-0.223
5	C	0.021
6	H	0.102
7	H	0.022
8	H	0.012
9	H	-0.002

	x	y	z	Total
	1.024	3.547	0.000	3.692
CHELPG
AIM
ESP

	x	y	z
x	7.326	-0.248	0.000
y	-0.248	6.933	0.000
z	0.000	0.000	2.930

<r²>	80.299
(<r²>)^1/2	8.961

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

using model chemistry: B2PLYP/cc-pVDZ

States and conformations

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