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	hartrees
Energy at 0K	-225.633473
Energy at 298.15K	-225.639446
HF Energy	-224.845782
Nuclear repulsion energy	162.151050

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3700	3700	67.18
2	A'	3311	3311	1.29
3	A'	3285	3285	0.52
4	A'	3282	3282	3.59
5	A'	1578	1578	9.29
6	A'	1525	1525	24.87
7	A'	1469	1469	18.73
8	A'	1381	1381	5.90
9	A'	1284	1284	0.31
10	A'	1161	1161	7.17
11	A'	1151	1151	1.87
12	A'	1103	1103	12.96
13	A'	1078	1078	37.90
14	A'	940	940	1.61
15	A'	903	903	5.43
16	A"	863	863	1.44
17	A"	834	834	38.03
18	A"	736	736	46.17
19	A"	674	674	3.53
20	A"	636	636	11.47
21	A"	509	509	88.79

Atom	x (Å)	y (Å)
N1	0.000	1.111
C2	-1.094	0.285
C3	1.126	0.302
N4	-0.750	-0.991
C5	0.640	-0.990
H6	-0.014	2.120
H7	-2.112	0.668
H8	2.134	0.707
H9	1.208	-1.918

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3711	1.3869	2.2318	2.1968	1.0094	2.1581	2.1723	3.2609
C2	1.3711		2.2210	1.3217	2.1532	2.1298	1.0876	3.2563	3.1865
C3	1.3869	2.2210		2.2789	1.3807	2.1463	3.2594	1.0862	2.2214
N4	2.2318	1.3217	2.2789		1.3905	3.1972	2.1469	3.3471	2.1663
C5	2.1968	2.1532	1.3807	1.3905		3.1787	3.2138	2.2611	1.0874
H6	1.0094	2.1298	2.1463	3.1972	3.1787		2.5517	2.5715	4.2190
H7	2.1581	1.0876	3.2594	2.1469	3.2138	2.5517		4.2468	4.2086
H8	2.1723	3.2563	1.0862	3.3471	2.2611	2.5715	4.2468		2.7836
H9	3.2609	3.1865	2.2214	2.1663	1.0874	4.2190	4.2086	2.7836

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.939	N1	C2	H7	122.319
N1	C3	C5	105.074	N1	C3	H8	122.425
C2	N1	C3	107.273	C2	N1	H6	126.254
C2	N4	C5	105.076	C3	N1	H6	126.472
C3	C5	N4	110.638	C3	C5	H9	127.930
N4	C2	H7	125.742	N4	C5	H9	121.432
C5	C3	H8	132.501

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

using model chemistry: CCSD=FULL/aug-cc-pVDZ

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: CCSD=FULL/aug-cc-pVDZ

States and conformations

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