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	hartrees
Energy at 0K	-225.732225
Energy at 298.15K	-225.738161
HF Energy	-224.863601
Nuclear repulsion energy	160.709788

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3267	3095	10.58
2	A'	3241	3071	8.16
3	A'	3092	2929	3.42
4	A'	1686	1597	36.77
5	A'	1600	1516	10.59
6	A'	1452	1376	12.84
7	A'	1361	1290	21.51
8	A'	1345	1275	8.47
9	A'	1311	1242	6.21
10	A'	1046	991	59.05
11	A'	1016	963	6.15
12	A'	960	909	2.27
13	A'	895	848	5.69
14	A'	886	839	6.97
15	A"	3136	2972	2.85
16	A"	1176	1115	0.40
17	A"	1027	973	15.67
18	A"	951	901	0.04
19	A"	766	726	5.24
20	A"	558	529	22.12
21	A"	353	334	4.70

Atom	x (Å)	y (Å)	z (Å)
N1	-1.202	0.350	0.000
C2	0.000	1.136	0.000
N3	1.115	0.511	0.000
C4	0.737	-0.901	0.000
C5	-0.764	-0.856	0.000
H6	-0.080	2.213	0.000
H7	1.140	-1.401	0.884
H8	1.140	-1.401	-0.884
H9	-1.425	-1.713	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4366	2.3224	2.3078	1.2832	2.1753	3.0553	3.0553	2.0744
C2	1.4366		1.2779	2.1665	2.1338	1.0801	2.9187	2.9187	3.1853
N3	2.3224	1.2779		1.4617	2.3234	2.0796	2.1065	2.1065	3.3756
C4	2.3078	2.1665	1.4617		1.5017	3.2197	1.0924	1.0924	2.3095
C5	1.2832	2.1338	2.3234	1.5017		3.1447	2.1689	2.1689	1.0819
H6	2.1753	1.0801	2.0796	3.2197	3.1447		3.9158	3.9158	4.1498
H7	3.0553	2.9187	2.1065	1.0924	2.1689	3.9158		1.7671	2.7314
H8	3.0553	2.9187	2.1065	1.0924	2.1689	3.9158	1.7671		2.7314
H9	2.0744	3.1853	3.3756	2.3095	1.0819	4.1498	2.7314	2.7314

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.524	N1	C2	H6	118.933
N1	C5	C4	111.687	N1	C5	H9	122.351
C2	N1	C5	103.211	C2	N3	C4	104.323
N3	C2	H6	123.542	N3	C4	C5	103.255
N3	C4	H7	110.290	N3	C4	H8	110.290
C4	C5	H9	125.963	C5	C4	H7	112.508
C5	C4	H8	112.508	H7	C4	H8	107.958

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

using model chemistry: CCSD=FULL/TZVP

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/TZVP

States and conformations

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