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	hartrees
Energy at 0K	-225.068663
Energy at 298.15K	-225.074617
HF Energy	-225.068663
Nuclear repulsion energy	164.162327

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3562	3523	53.25
2	A'	3202	3168	0.06
3	A'	3171	3136	1.40
4	A'	3167	3133	2.22
5	A'	1525	1509	12.52
6	A'	1482	1466	13.88
7	A'	1422	1406	8.10
8	A'	1368	1353	7.87
9	A'	1237	1223	1.57
10	A'	1195	1182	2.32
11	A'	1114	1102	2.95
12	A'	1076	1064	34.40
13	A'	1054	1042	21.25
14	A'	926	916	2.18
15	A'	883	874	10.20
16	A"	848	839	4.00
17	A"	782	773	30.52
18	A"	709	701	35.65
19	A"	678	671	4.53
20	A"	644	637	9.62
21	A"	558	552	89.66

Atom	x (Å)	y (Å)
N1	0.000	1.094
C2	-1.084	0.282
C3	1.109	0.300
N4	-0.732	-0.978
C5	0.628	-0.980
H6	-0.006	2.109
H7	-2.102	0.664
H8	2.114	0.707
H9	1.199	-1.905

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3540	1.3634	2.1969	2.1665	1.0151	2.1458	2.1495	3.2297
C2	1.3540		2.1928	1.3081	2.1271	2.1209	1.0877	3.2265	3.1615
C3	1.3634	2.1928		2.2409	1.3672	2.1245	3.2317	1.0849	2.2074
N4	2.1969	1.3081	2.2409		1.3604	3.1707	2.1387	3.3078	2.1419
C5	2.1665	2.1271	1.3672	1.3604		3.1530	3.1875	2.2483	1.0871
H6	1.0151	2.1209	2.1245	3.1707	3.1530		2.5458	2.5418	4.1910
H7	2.1458	1.0877	3.2317	2.1387	3.1875	2.5458		4.2170	4.1832
H8	2.1495	3.2265	1.0849	3.3078	2.2483	2.5418	4.2170		2.7686
H9	3.2297	3.1615	2.2074	2.1419	1.0871	4.1910	4.1832	2.7686

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.212	N1	C2	H7	122.615
N1	C3	C5	105.014	N1	C3	H8	122.375
C2	N1	C3	107.595	C2	N1	H6	126.477
C2	N4	C5	105.693	C3	N1	H6	125.928
C3	C5	N4	110.486	C3	C5	H9	127.792
N4	C2	H7	126.173	N4	C5	H9	121.722
C5	C3	H8	132.611

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

using model chemistry: LSDA/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	-0.028
2	C	-0.064
3	C	-0.136
4	N	-0.171
5	C	-0.139
6	H	0.160
7	H	0.127
8	H	0.128
9	H	0.123

	x	y	z	Total
	1.108	3.561	0.000	3.729
CHELPG
AIM
ESP

	x	y	z
x	8.047	-0.161	0.000
y	-0.161	7.643	0.000
z	0.000	0.000	4.050

<r²>	79.232
(<r²>)^1/2	8.901

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

using model chemistry: LSDA/cc-pVTZ

States and conformations

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