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	hartrees
Energy at 0K	-226.021936
Energy at 298.15K	-226.027785
HF Energy	-226.021936
Nuclear repulsion energy	162.521661

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3559	3519	39.76
2	A'	3208	3171	1.12
3	A'	3180	3144	0.30
4	A'	3178	3142	4.93
5	A'	1507	1490	9.79
6	A'	1456	1439	16.44
7	A'	1387	1372	12.36
8	A'	1329	1314	6.08
9	A'	1242	1228	0.42
10	A'	1142	1129	3.67
11	A'	1116	1103	3.74
12	A'	1070	1058	26.79
13	A'	1048	1036	30.62
14	A'	917	907	2.34
15	A'	877	867	8.10
16	A"	816	807	9.40
17	A"	755	746	49.58
18	A"	691	683	27.81
19	A"	664	656	2.35
20	A"	625	618	15.63
21	A"	503	497	76.91

Atom	x (Å)	y (Å)
N1	0.000	1.110
C2	-1.093	0.283
C3	1.123	0.299
N4	-0.745	-0.986
C5	0.638	-0.989
H6	-0.008	2.124
H7	-2.112	0.666
H8	2.129	0.705
H9	1.202	-1.918

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3708	1.3847	2.2243	2.1938	1.0142	2.1580	2.1669	3.2574
C2	1.3708		2.2159	1.3157	2.1487	2.1371	1.0881	3.2495	3.1796
C3	1.3847	2.2159		2.2672	1.3762	2.1468	3.2551	1.0847	2.2185
N4	2.2243	1.3157	2.2672		1.3836	3.1961	2.1438	3.3342	2.1584
C5	2.1938	2.1487	1.3762	1.3836		3.1795	3.2098	2.2559	1.0862
H6	1.0142	2.1371	2.1468	3.1961	3.1795		2.5596	2.5653	4.2191
H7	2.1580	1.0881	3.2551	2.1438	3.2098	2.5596		4.2407	4.2017
H8	2.1669	3.2495	1.0847	3.3342	2.2559	2.5653	4.2407		2.7815
H9	3.2574	3.1796	2.2185	2.1584	1.0862	4.2191	4.2017	2.7815

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.761	N1	C2	H7	122.294
N1	C3	C5	105.237	N1	C3	H8	122.221
C2	N1	C3	107.064	C2	N1	H6	126.641
C2	N4	C5	105.472	C3	N1	H6	126.295
C3	C5	N4	110.467	C3	C5	H9	128.172
N4	C2	H7	125.946	N4	C5	H9	121.361
C5	C3	H8	132.542

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

using model chemistry: PBEPBEultrafine/TZVP

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	-0.112
2	C	-0.124
3	C	-0.122
4	N	-0.081
5	C	-0.146
6	H	0.236
7	H	0.114
8	H	0.118
9	H	0.118

	x	y	z	Total
	1.134	3.595	0.000	3.769
CHELPG
AIM
ESP

	x	y	z
x	8.095	-0.069	0.000
y	-0.069	7.783	0.000
z	0.000	0.000	4.249

<r²>	80.614
(<r²>)^1/2	8.979

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

using model chemistry: PBEPBEultrafine/TZVP

States and conformations

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