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	hartrees
Energy at 0K	-225.672264
Energy at 298.15K	-225.678229
HF Energy	-224.818838
Nuclear repulsion energy	160.620352

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3269	3091	9.93
2	A'	3248	3071	6.16
3	A'	3101	2932	2.15
4	A'	1691	1599	37.32
5	A'	1608	1521	11.44
6	A'	1452	1373	11.73
7	A'	1350	1277	24.67
8	A'	1335	1263	7.94
9	A'	1295	1224	3.94
10	A'	1054	996	55.19
11	A'	1023	967	10.14
12	A'	961	909	2.33
13	A'	891	842	4.31
14	A'	883	835	13.39
15	A"	3144	2973	1.35
16	A"	1190	1125	0.43
17	A"	1030	974	11.33
18	A"	985	931	0.79
19	A"	776	734	3.88
20	A"	566	535	22.19
21	A"	373	353	5.21

Atom	x (Å)	y (Å)	z (Å)
N1	-1.204	0.354	0.000
C2	0.000	1.134	0.000
N3	1.117	0.509	0.000
C4	0.737	-0.901	0.000
C5	-0.765	-0.854	0.000
H6	-0.078	2.214	0.000
H7	1.143	-1.407	0.882
H8	1.143	-1.407	-0.882
H9	-1.429	-1.711	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4350	2.3257	2.3113	1.2852	2.1744	3.0635	3.0635	2.0768
C2	1.4350		1.2799	2.1648	2.1308	1.0822	2.9226	2.9226	3.1839
N3	2.3257	1.2799		1.4600	2.3235	2.0817	2.1090	2.1090	3.3773
C4	2.3113	2.1648	1.4600		1.5030	3.2196	1.0946	1.0946	2.3125
C5	1.2852	2.1308	2.3235	1.5030		3.1441	2.1734	2.1734	1.0836
H6	2.1744	1.0822	2.0817	3.2196	3.1441		3.9213	3.9213	4.1506
H7	3.0635	2.9226	2.1090	1.0946	2.1734	3.9213		1.7639	2.7357
H8	3.0635	2.9226	2.1090	1.0946	2.1734	3.9213	1.7639		2.7357
H9	2.0768	3.1839	3.3773	2.3125	1.0836	4.1506	2.7357	2.7357

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.778	N1	C2	H6	118.830
N1	C5	C4	111.746	N1	C5	H9	122.262
C2	N1	C5	102.994	C2	N3	C4	104.199
N3	C2	H6	123.392	N3	C4	C5	103.283
N3	C4	H7	110.480	N3	C4	H8	110.480
C4	C5	H9	125.992	C5	C4	H7	112.632
C5	C4	H8	112.632	H7	C4	H8	107.351

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

using model chemistry: CCSD/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

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