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	hartrees
Energy at 0K	-225.952176
Energy at 298.15K	-225.958011
HF Energy	-225.952176
Nuclear repulsion energy	162.201061

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3580	3531	33.69
2	A'	3223	3179	1.99
3	A'	3195	3151	1.44
4	A'	3189	3145	6.49
5	A'	1521	1500	9.92
6	A'	1474	1454	16.67
7	A'	1410	1391	11.98
8	A'	1346	1328	7.92
9	A'	1246	1229	0.65
10	A'	1156	1140	3.66
11	A'	1121	1106	3.33
12	A'	1076	1062	24.17
13	A'	1055	1040	24.21
14	A'	912	899	1.69
15	A'	869	857	8.94
16	A"	819	808	7.99
17	A"	757	746	38.34
18	A"	686	677	16.75
19	A"	666	657	1.27
20	A"	628	619	15.82
21	A"	505	498	84.26

Atom	x (Å)	y (Å)
N1	0.000	1.110
C2	-1.095	0.282
C3	1.125	0.305
N4	-0.745	-0.996
C5	0.637	-0.987
H6	-0.007	2.126
H7	-2.114	0.667
H8	2.130	0.719
H9	1.207	-1.915

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3729	1.3836	2.2340	2.1923	1.0160	2.1604	2.1661	3.2575
C2	1.3729		2.2206	1.3252	2.1478	2.1408	1.0892	3.2550	3.1830
C3	1.3836	2.2206		2.2784	1.3817	2.1446	3.2597	1.0869	2.2219
N4	2.2340	1.3252	2.2784		1.3822	3.2080	2.1538	3.3479	2.1582
C5	2.1923	2.1478	1.3817	1.3822		3.1796	3.2104	2.2673	1.0891
H6	1.0160	2.1408	2.1446	3.2080	3.1796		2.5629	2.5597	4.2201
H7	2.1604	1.0892	3.2597	2.1538	3.2104	2.5629		4.2451	4.2073
H8	2.1661	3.2550	1.0869	3.3479	2.2673	2.5597	4.2451		2.7910
H9	3.2575	3.1830	2.2219	2.1582	1.0891	4.2201	4.2073	2.7910

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.773	N1	C2	H7	122.245
N1	C3	C5	104.889	N1	C3	H8	122.056
C2	N1	C3	107.331	C2	N1	H6	126.661
C2	N4	C5	104.966	C3	N1	H6	126.008
C3	C5	N4	111.042	C3	C5	H9	127.726
N4	C2	H7	125.982	N4	C5	H9	121.232
C5	C3	H8	133.055

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

using model chemistry: PBEPBEultrafine/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	-0.468
2	C	0.232
3	C	0.048
4	N	-0.418
5	C	-0.002
6	H	0.267
7	H	0.122
8	H	0.117
9	H	0.102

	x	y	z	Total
	1.085	3.497	0.000	3.661
CHELPG
AIM
ESP

	x	y	z
x	7.365	-0.202	0.000
y	-0.202	7.065	0.000
z	0.000	0.000	2.676

<r²>	80.333
(<r²>)^1/2	8.963

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

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

States and conformations

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