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	hartrees
Energy at 0K	-225.976344
Energy at 298.15K	-225.982262
HF Energy	-225.741003
Nuclear repulsion energy	162.991145

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3676	3489	53.20
2	A'	3324	3155	2.05
3	A'	3299	3131	1.65
4	A'	3294	3127	6.55
5	A'	1577	1497	11.94
6	A'	1529	1451	17.77
7	A'	1465	1390	18.07
8	A'	1390	1319	9.28
9	A'	1301	1235	0.63
10	A'	1177	1117	4.81
11	A'	1168	1109	2.51
12	A'	1116	1059	17.74
13	A'	1092	1037	33.79
14	A'	946	898	1.68
15	A'	907	861	8.09
16	A"	845	802	8.58
17	A"	797	757	34.23
18	A"	712	676	21.89
19	A"	684	649	3.26
20	A"	644	611	18.13
21	A"	502	476	99.60

Atom	x (Å)	y (Å)
N1	0.000	1.106
C2	-1.090	0.282
C3	1.121	0.301
N4	-0.743	-0.989
C5	0.636	-0.983
H6	-0.010	2.115
H7	-2.101	0.663
H8	2.119	0.708
H9	1.198	-1.905

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3665	1.3798	2.2227	2.1839	1.0089	2.1477	2.1562	3.2409
C2	1.3665		2.2108	1.3173	2.1402	2.1276	1.0803	3.2373	3.1656
C3	1.3798	2.2108		2.2665	1.3726	2.1372	3.2421	1.0782	2.2076
N4	2.2227	1.3173	2.2665		1.3791	3.1892	2.1379	3.3273	2.1470
C5	2.1839	2.1402	1.3726	1.3791		3.1647	3.1939	2.2493	1.0800
H6	1.0089	2.1276	2.1372	3.1892	3.1647		2.5466	2.5517	4.1976
H7	2.1477	1.0803	3.2421	2.1379	3.1939	2.5466		4.2207	4.1810
H8	2.1562	3.2373	1.0782	3.3273	2.2493	2.5517	4.2207		2.7704
H9	3.2409	3.1656	2.2076	2.1470	1.0800	4.1976	4.1810	2.7704

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.813	N1	C2	H7	122.305
N1	C3	C5	105.016	N1	C3	H8	122.141
C2	N1	C3	107.224	C2	N1	H6	126.538
C2	N4	C5	105.041	C3	N1	H6	126.238
C3	C5	N4	110.906	C3	C5	H9	127.939
N4	C2	H7	125.883	N4	C5	H9	121.155
C5	C3	H8	132.842

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

using model chemistry: B2PLYP/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	-0.568
2	C	0.192
3	C	0.001
4	N	-0.423
5	C	-0.048
6	H	0.353
7	H	0.170
8	H	0.170
9	H	0.153

	x	y	z	Total
	1.147	3.602	0.000	3.780
CHELPG
AIM
ESP

	x	y	z
x	6.981	-0.195	0.000
y	-0.195	6.733	0.000
z	0.000	0.000	2.568

<r²>	79.808
(<r²>)^1/2	8.934

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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