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	hartrees
Energy at 0K	-225.974415
Energy at 298.15K	-225.980411
HF Energy	-225.974415
Nuclear repulsion energy	163.543698

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3714	3548	67.48
2	A'	3317	3169	0.59
3	A'	3291	3144	0.89
4	A'	3287	3140	3.98
5	A'	1585	1514	14.12
6	A'	1531	1463	22.76
7	A'	1469	1404	13.72
8	A'	1403	1341	7.56
9	A'	1291	1233	0.79
10	A'	1200	1146	3.75
11	A'	1163	1111	3.50
12	A'	1116	1066	31.18
13	A'	1091	1042	32.15
14	A'	945	903	2.43
15	A'	906	865	5.85
16	A"	877	838	5.26
17	A"	821	784	43.37
18	A"	736	703	48.00
19	A"	684	653	3.69
20	A"	647	618	15.05
21	A"	542	517	99.50

Atom	x (Å)	y (Å)
N1	0.000	1.101
C2	-1.086	0.282
C3	1.116	0.301
N4	-0.739	-0.983
C5	0.632	-0.982
H6	-0.011	2.108
H7	-2.099	0.661
H8	2.117	0.704
H9	1.196	-1.904

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3607	1.3732	2.2117	2.1773	1.0071	2.1451	2.1541	3.2349
C2	1.3607		2.2026	1.3121	2.1336	2.1192	1.0813	3.2314	3.1609
C3	1.3732	2.2026		2.2563	1.3715	2.1299	3.2354	1.0793	2.2068
N4	2.2117	1.3121	2.2563		1.3713	3.1760	2.1338	3.3176	2.1434
C5	2.1773	2.1336	1.3715	1.3713		3.1568	3.1876	2.2472	1.0809
H6	1.0071	2.1192	2.1299	3.1760	3.1568		2.5408	2.5497	4.1903
H7	2.1451	1.0813	3.2354	2.1338	3.1876	2.5408		4.2168	4.1762
H8	2.1541	3.2314	1.0793	3.3176	2.2472	2.5497	4.2168		2.7664
H9	3.2349	3.1609	2.2068	2.1434	1.0809	4.1903	4.1762	2.7664

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.664	N1	C2	H7	122.487
N1	C3	C5	104.982	N1	C3	H8	122.423
C2	N1	C3	107.346	C2	N1	H6	126.375
C2	N4	C5	105.308	C3	N1	H6	126.279
C3	C5	N4	110.699	C3	C5	H9	127.881
N4	C2	H7	125.849	N4	C5	H9	121.420
C5	C3	H8	132.595

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

using model chemistry: PBE1PBE/6-31+G**

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	-0.353
2	C	0.039
3	C	-0.115
4	N	-0.288
5	C	-0.117
6	H	0.326
7	H	0.169
8	H	0.177
9	H	0.161

	x	y	z	Total
	1.190	3.711	0.000	3.897
CHELPG
AIM
ESP

	x	y	z
x	7.961	0.010	0.000
y	0.010	7.682	0.000
z	0.000	0.000	4.507

<r²>	79.825
(<r²>)^1/2	8.934

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

using model chemistry: PBE1PBE/6-31+G**

States and conformations

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