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	hartrees
Energy at 0K	-225.786311
Energy at 298.15K	-225.792333
HF Energy	-224.895126
Nuclear repulsion energy	163.629330

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3726	3507	72.71
2	A'	3314	3119	1.22
3	A'	3286	3092	0.16
4	A'	3284	3091	4.58
5	A'	1595	1501	11.99
6	A'	1544	1453	18.56
7	A'	1476	1390	18.93
8	A'	1394	1312	6.86
9	A'	1306	1230	0.51
10	A'	1173	1104	7.66
11	A'	1165	1096	1.37
12	A'	1115	1049	11.83
13	A'	1092	1028	39.65
14	A'	952	896	1.48
15	A'	916	862	6.86
16	A"	896	843	1.81
17	A"	862	811	29.45
18	A"	757	713	42.56
19	A"	687	647	5.78
20	A"	651	613	8.64
21	A"	506	476	92.95

Atom	x (Å)	y (Å)
N1	0.000	1.105
C2	-1.083	0.281
C3	1.116	0.297
N4	-0.745	-0.981
C5	0.636	-0.982
H6	-0.012	2.106
H7	-2.091	0.661
H8	2.114	0.696
H9	1.196	-1.900

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3610	1.3781	2.2150	2.1813	1.0015	2.1374	2.1529	3.2339
C2	1.3610		2.1998	1.3066	2.1331	2.1163	1.0769	3.2239	3.1547
C3	1.3781	2.1998		2.2581	1.3660	2.1325	3.2279	1.0742	2.1980
N4	2.2150	1.3066	2.2581		1.3811	3.1731	2.1233	3.3145	2.1479
C5	2.1813	2.1331	1.3660	1.3811		3.1553	3.1835	2.2358	1.0755
H6	1.0015	2.1163	2.1325	3.1731	3.1553		2.5315	2.5513	4.1842
H7	2.1374	1.0769	3.2279	2.1233	3.1835	2.5315		4.2048	4.1671
H8	2.1529	3.2239	1.0742	3.3145	2.2358	2.5513	4.2048		2.7530
H9	3.2339	3.1547	2.1980	2.1479	1.0755	4.1842	4.1671	2.7530

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	112.252	N1	C2	H7	122.067
N1	C3	C5	105.295	N1	C3	H8	122.304
C2	N1	C3	106.857	C2	N1	H6	126.547
C2	N4	C5	105.028	C3	N1	H6	126.596
C3	C5	N4	110.568	C3	C5	H9	127.994
N4	C2	H7	125.681	N4	C5	H9	121.438
C5	C3	H8	132.402

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

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

using model chemistry: CCSD/cc-pVTZ

States and conformations

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