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	hartrees
Energy at 0K	-225.612289
Energy at 298.15K	-225.618225
HF Energy	-224.826537
Nuclear repulsion energy	159.503072

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3253	3253	9.33
2	A'	3230	3230	7.70
3	A'	3069	3069	4.57
4	A'	1665	1665	39.58
5	A'	1583	1583	11.51
6	A'	1422	1422	12.97
7	A'	1329	1329	24.95
8	A'	1319	1319	7.31
9	A'	1272	1272	2.79
10	A'	1039	1039	51.33
11	A'	1009	1009	11.86
12	A'	954	954	1.87
13	A'	881	881	4.82
14	A'	873	873	8.90
15	A"	3115	3115	2.35
16	A"	1168	1168	0.56
17	A"	1006	1006	16.96
18	A"	962	962	0.24
19	A"	762	762	4.60
20	A"	557	557	21.21
21	A"	368	368	4.08

Atom	x (Å)	y (Å)	z (Å)
N1	-1.210	0.358	0.000
C2	0.000	1.145	0.000
N3	1.124	0.509	0.000
C4	0.740	-0.908	0.000
C5	-0.770	-0.861	0.000
H6	-0.073	2.234	0.000
H7	1.148	-1.415	0.891
H8	1.148	-1.415	-0.891
H9	-1.443	-1.722	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4431	2.3385	2.3246	1.2964	2.1931	3.0821	3.0821	2.0934
C2	1.4431		1.2916	2.1826	2.1490	1.0911	2.9443	2.9443	3.2101
N3	2.3385	1.2916		1.4683	2.3372	2.0997	2.1206	2.1206	3.4011
C4	2.3246	2.1826	1.4683		1.5100	3.2455	1.1036	1.1036	2.3297
C5	1.2964	2.1490	2.3372	1.5100		3.1724	2.1862	2.1862	1.0931
H6	2.1931	1.0911	2.0997	3.2455	3.1724		3.9500	3.9500	4.1865
H7	3.0821	2.9443	2.1206	1.1036	2.1862	3.9500		1.7819	2.7575
H8	3.0821	2.9443	2.1206	1.1036	2.1862	3.9500	1.7819		2.7575
H9	2.0934	3.2101	3.4011	2.3297	1.0931	4.1865	2.7575	2.7575

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.433	N1	C2	H6	119.202
N1	C5	C4	111.627	N1	C5	H9	122.120
C2	N1	C5	103.207	C2	N3	C4	104.344
N3	C2	H6	123.365	N3	C4	C5	103.389
N3	C4	H7	110.275	N3	C4	H8	110.275
C4	C5	H9	126.254	C5	C4	H7	112.610
C5	C4	H8	112.610	H7	C4	H8	107.666

All results from a given calculation for C₃H₄N₂ (4H-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 (4H-Imidazole)

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

States and conformations

All results from a given calculation for C₃H₄N₂ (4H-Imidazole)