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	hartrees
Energy at 0K	-225.620014
Energy at 298.15K	-225.625976
HF Energy	-224.845444
Nuclear repulsion energy	162.010942

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3696	3561	67.00
2	A'	3305	3184	1.32
3	A'	3280	3160	0.63
4	A'	3277	3157	3.50
5	A'	1574	1517	9.16
6	A'	1522	1466	24.79
7	A'	1465	1412	18.91
8	A'	1377	1327	5.89
9	A'	1282	1235	0.32
10	A'	1158	1115	7.57
11	A'	1149	1107	1.62
12	A'	1101	1061	12.70
13	A'	1076	1036	37.98
14	A'	939	905	1.60
15	A'	901	868	5.43
16	A"	861	829	1.45
17	A"	833	802	38.54
18	A"	735	708	46.14
19	A"	672	648	3.56
20	A"	635	612	11.40
21	A"	502	484	88.45

Atom	x (Å)	y (Å)
N1	0.000	1.112
C2	-1.095	0.285
C3	1.128	0.302
N4	-0.751	-0.992
C5	0.641	-0.991
H6	-0.014	2.122
H7	-2.114	0.669
H8	2.136	0.707
H9	1.209	-1.919

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3723	1.3882	2.2339	2.1985	1.0101	2.1598	2.1745	3.2635
C2	1.3723		2.2229	1.3227	2.1549	2.1315	1.0885	3.2592	3.1891
C3	1.3882	2.2229		2.2811	1.3817	2.1482	3.2621	1.0872	2.2229
N4	2.2339	1.3227	2.2811		1.3920	3.2000	2.1485	3.3502	2.1685
C5	2.1985	2.1549	1.3817	1.3920		3.1811	3.2163	2.2628	1.0883
H6	1.0101	2.1315	2.1482	3.2000	3.1811		2.5537	2.5740	4.2222
H7	2.1598	1.0885	3.2621	2.1485	3.2163	2.5537		4.2505	4.2121
H8	2.1745	3.2592	1.0872	3.3502	2.2628	2.5740	4.2505		2.7852
H9	3.2635	3.1891	2.2229	2.1685	1.0883	4.2222	4.2121	2.7852

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.960	N1	C2	H7	122.309
N1	C3	C5	105.069	N1	C3	H8	122.441
C2	N1	C3	107.265	C2	N1	H6	126.265
C2	N4	C5	105.050	C3	N1	H6	126.470
C3	C5	N4	110.656	C3	C5	H9	127.908
N4	C2	H7	125.731	N4	C5	H9	121.436
C5	C3	H8	132.489

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

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

States and conformations

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