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	hartrees
Energy at 0K	-226.095465
Energy at 298.15K
HF Energy	-225.817582
Nuclear repulsion energy	163.389155

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3674	3674	63.99
2	A'	3307	3307	0.86
3	A'	3280	3280	0.74
4	A'	3278	3278	4.08
5	A'	1559	1559	10.70
6	A'	1507	1507	18.49
7	A'	1440	1440	17.11
8	A'	1370	1370	7.35
9	A'	1294	1294	0.77
10	A'	1161	1161	5.28
11	A'	1157	1157	2.96
12	A'	1104	1104	19.67
13	A'	1082	1082	39.96
14	A'	949	949	2.15
15	A'	912	912	6.86
16	A"	818	818	19.07
17	A"	781	781	42.38
18	A"	699	699	26.10
19	A"	672	672	6.39
20	A"	628	628	21.93
21	A"	448	448	77.40

Atom	x (Å)	y (Å)
N1	0.000	1.104
C2	-1.089	0.282
C3	1.118	0.299
N4	-0.741	-0.984
C5	0.636	-0.982
H6	-0.010	2.109
H7	-2.097	0.660
H8	2.114	0.701
H9	1.196	-1.901

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3644	1.3774	2.2150	2.1803	1.0057	2.1439	2.1524	3.2333
C2	1.3644		2.2070	1.3127	2.1383	2.1225	1.0766	3.2308	3.1597
C3	1.3774	2.2070		2.2583	1.3684	2.1328	3.2354	1.0745	2.2007
N4	2.2150	1.3127	2.2583		1.3767	3.1784	2.1308	3.3152	2.1427
C5	2.1803	2.1383	1.3684	1.3767		3.1579	3.1881	2.2400	1.0758
H6	1.0057	2.1225	2.1328	3.1784	3.1579		2.5418	2.5486	4.1871
H7	2.1439	1.0766	3.2354	2.1308	3.1881	2.5418		4.2120	4.1711
H8	2.1524	3.2308	1.0745	3.3152	2.2400	2.5486	4.2120		2.7586
H9	3.2333	3.1597	2.2007	2.1427	1.0758	4.1871	4.1711	2.7586

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.650	N1	C2	H7	122.434
N1	C3	C5	105.126	N1	C3	H8	122.285
C2	N1	C3	107.214	C2	N1	H6	126.486
C2	N4	C5	105.306	C3	N1	H6	126.300
C3	C5	N4	110.704	C3	C5	H9	128.006
N4	C2	H7	125.915	N4	C5	H9	121.290
C5	C3	H8	132.589

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

using model chemistry: B2PLYP=FULLultrafine/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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All results from a given calculation for C3H4N2 (1H-Imidazole)

using model chemistry: B2PLYP=FULLultrafine/TZVP

States and conformations

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