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	hartrees
Energy at 0K	-226.172139
Energy at 298.15K	-226.178175
HF Energy	-226.172139
Nuclear repulsion energy	163.289099

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3704	3546	65.41
2	A'	3314	3173	0.89
3	A'	3283	3143	1.14
4	A'	3278	3138	4.69
5	A'	1581	1514	12.21
6	A'	1525	1459	22.50
7	A'	1470	1407	12.80
8	A'	1396	1336	6.44
9	A'	1282	1228	0.41
10	A'	1191	1140	3.74
11	A'	1153	1104	3.23
12	A'	1107	1060	26.12
13	A'	1083	1037	31.97
14	A'	946	906	1.94
15	A'	907	868	6.10
16	A"	887	850	4.71
17	A"	835	799	32.04
18	A"	741	709	46.94
19	A"	685	655	4.34
20	A"	651	623	11.71
21	A"	558	535	93.69

Atom	x (Å)	y (Å)
N1	0.000	1.103
C2	-1.088	0.283
C3	1.118	0.299
N4	-0.741	-0.983
C5	0.634	-0.984
H6	-0.012	2.110
H7	-2.103	0.666
H8	2.122	0.704
H9	1.201	-1.909

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3620	1.3762	2.2135	2.1806	1.0075	2.1481	2.1592	3.2422
C2	1.3620		2.2057	1.3130	2.1383	2.1198	1.0848	3.2377	3.1694
C3	1.3762	2.2057		2.2585	1.3712	2.1343	3.2416	1.0830	2.2101
N4	2.2135	1.3130	2.2585		1.3758	3.1778	2.1385	3.3237	2.1517
C5	2.1806	2.1383	1.3712	1.3758		3.1606	3.1961	2.2501	1.0849
H6	1.0075	2.1198	2.1343	3.1778	3.1606		2.5410	2.5559	4.1982
H7	2.1481	1.0848	3.2416	2.1385	3.1961	2.5410		4.2256	4.1889
H8	2.1592	3.2377	1.0830	3.3237	2.2501	2.5559	4.2256		2.7710
H9	3.2422	3.1694	2.2101	2.1517	1.0849	4.1982	4.1889	2.7710

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.670	N1	C2	H7	122.377
N1	C3	C5	105.063	N1	C3	H8	122.354
C2	N1	C3	107.323	C2	N1	H6	126.268
C2	N4	C5	105.337	C3	N1	H6	126.409
C3	C5	N4	110.607	C3	C5	H9	127.888
N4	C2	H7	125.953	N4	C5	H9	121.505
C5	C3	H8	132.583

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

using model chemistry: wB97X-D/aug-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	-0.168
2	C	0.476
3	C	0.691
4	N	-0.413
5	C	0.376
6	H	-0.123
7	H	-0.191
8	H	-0.342
9	H	-0.305

	x	y	z	Total
	1.158	3.628	0.000	3.808
CHELPG
AIM
ESP

	x	y	z
x	8.455	-0.071	0.000
y	-0.071	8.098	0.000
z	0.000	0.000	5.034

<r²>	79.982
(<r²>)^1/2	8.943

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

using model chemistry: wB97X-D/aug-cc-pVDZ

States and conformations

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