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	hartrees
Energy at 0K	-226.031336
Energy at 298.15K	-226.037233
HF Energy	-226.031336
Nuclear repulsion energy	162.680356

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3559	3536	37.75
2	A'	3201	3180	1.42
3	A'	3175	3154	0.58
4	A'	3171	3150	4.16
5	A'	1503	1494	8.37
6	A'	1454	1445	17.58
7	A'	1386	1377	11.50
8	A'	1327	1318	5.54
9	A'	1237	1229	0.34
10	A'	1144	1137	3.72
11	A'	1111	1103	3.60
12	A'	1066	1059	22.25
13	A'	1046	1039	28.11
14	A'	914	908	1.45
15	A'	872	866	8.24
16	A"	839	833	5.62
17	A"	776	771	42.63
18	A"	706	701	33.27
19	A"	665	660	2.13
20	A"	630	626	12.03
21	A"	532	528	80.64

Atom	x (Å)	y (Å)
N1	0.000	1.106
C2	-1.094	0.284
C3	1.121	0.302
N4	-0.742	-0.989
C5	0.637	-0.987
H6	-0.007	2.120
H7	-2.111	0.666
H8	2.125	0.712
H9	1.204	-1.912

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3689	1.3800	2.2229	2.1880	1.0132	2.1560	2.1609	3.2499
C2	1.3689		2.2155	1.3206	2.1474	2.1336	1.0859	3.2470	3.1789
C3	1.3800	2.2155		2.2669	1.3768	2.1392	3.2523	1.0837	2.2156
N4	2.2229	1.3206	2.2669		1.3791	3.1943	2.1476	3.3331	2.1544
C5	2.1880	2.1474	1.3768	1.3791		3.1724	3.2064	2.2578	1.0854
H6	1.0132	2.1336	2.1392	3.1943	3.1724		2.5570	2.5544	4.2097
H7	2.1560	1.0859	3.2523	2.1476	3.2064	2.5570		4.2353	4.1996
H8	2.1609	3.2470	1.0837	3.3331	2.2578	2.5544	4.2353		2.7804
H9	3.2499	3.1789	2.2156	2.1544	1.0854	4.2097	4.1996	2.7804

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.476	N1	C2	H7	122.447
N1	C3	C5	105.063	N1	C3	H8	122.127
C2	N1	C3	107.405	C2	N1	H6	126.554
C2	N4	C5	105.373	C3	N1	H6	126.041
C3	C5	N4	110.684	C3	C5	H9	127.880
N4	C2	H7	126.077	N4	C5	H9	121.436
C5	C3	H8	132.810

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

using model chemistry: PBEPBE/aug-cc-pVTZ

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	0.060
2	C	-0.417
3	C	-0.443
4	N	-0.443
5	C	-0.193
6	H	0.056
7	H	0.482
8	H	0.435
9	H	0.463

	x	y	z
x	8.971	-0.036	0.000
y	-0.036	8.598	0.001
z	0.000	0.001	5.157

<r²>	80.621
(<r²>)^1/2	8.979

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

using model chemistry: PBEPBE/aug-cc-pVTZ

States and conformations

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