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	hartrees
Energy at 0K	-226.237139
Energy at 298.15K	-226.243073
HF Energy	-226.237139
Nuclear repulsion energy	162.927520

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3655	3504	41.50
2	A'	3295	3159	3.48
3	A'	3270	3135	2.92
4	A'	3263	3128	8.12
5	A'	1569	1504	11.02
6	A'	1518	1455	19.07
7	A'	1449	1389	15.34
8	A'	1379	1322	8.06
9	A'	1288	1235	0.48
10	A'	1170	1122	4.46
11	A'	1156	1108	3.34
12	A'	1104	1058	18.85
13	A'	1083	1038	32.64
14	A'	932	894	1.72
15	A'	891	854	8.31
16	A"	856	821	7.43
17	A"	798	765	38.22
18	A"	721	691	21.82
19	A"	679	651	1.27
20	A"	641	615	17.17
21	A"	520	499	91.15

Atom	x (Å)	y (Å)
N1	0.000	1.109
C2	-1.089	0.281
C3	1.121	0.300
N4	-0.746	-0.988
C5	0.637	-0.986
H6	-0.010	2.118
H7	-2.102	0.663
H8	2.121	0.706
H9	1.198	-1.909

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3684	1.3825	2.2253	2.1892	1.0094	2.1484	2.1592	3.2474
C2	1.3684		2.2104	1.3141	2.1407	2.1313	1.0822	3.2384	3.1669
C3	1.3825	2.2104		2.2676	1.3737	2.1413	3.2431	1.0793	2.2104
N4	2.2253	1.3141	2.2676		1.3823	3.1920	2.1364	3.3295	2.1513
C5	2.1892	2.1407	1.3737	1.3823		3.1705	3.1964	2.2503	1.0810
H6	1.0094	2.1313	2.1413	3.1920	3.1705		2.5483	2.5566	4.2048
H7	2.1484	1.0822	3.2431	2.1364	3.1964	2.5483		4.2230	4.1842
H8	2.1592	3.2384	1.0793	3.3295	2.2503	2.5566	4.2230		2.7729
H9	3.2474	3.1669	2.2104	2.1513	1.0810	4.2048	4.1842	2.7729

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	112.089	N1	C2	H7	122.054
N1	C3	C5	105.176	N1	C3	H8	122.099
C2	N1	C3	106.931	C2	N1	H6	126.701
C2	N4	C5	105.076	C3	N1	H6	126.368
C3	C5	N4	110.729	C3	C5	H9	128.051
N4	C2	H7	125.858	N4	C5	H9	121.220
C5	C3	H8	132.725

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

using model chemistry: TPSSh/6-31G**

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	-0.515
2	C	0.250
3	C	0.039
4	N	-0.455
5	C	-0.004
6	H	0.286
7	H	0.140
8	H	0.138
9	H	0.121

	x	y	z
x	7.192	-0.193	0.000
y	-0.193	6.921	0.000
z	0.000	0.000	2.657

<r²>	79.710
(<r²>)^1/2	8.928

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

using model chemistry: TPSSh/6-31G**

States and conformations

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