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	hartrees
Energy at 0K	-225.543590
Energy at 298.15K	-225.549538
HF Energy	-224.794954
Nuclear repulsion energy	160.288977

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3261	3097	13.40
2	A'	3238	3075	8.47
3	A'	3086	2931	2.38
4	A'	1701	1616	34.01
5	A'	1619	1538	10.36
6	A'	1479	1404	13.38
7	A'	1358	1289	22.82
8	A'	1347	1280	7.98
9	A'	1309	1244	3.86
10	A'	1055	1002	57.19
11	A'	1024	973	7.81
12	A'	974	925	2.02
13	A'	894	849	6.40
14	A'	887	842	10.63
15	A"	3129	2972	2.89
16	A"	1193	1133	0.25
17	A"	1031	980	13.56
18	A"	964	915	0.02
19	A"	779	739	6.29
20	A"	567	538	24.31
21	A"	374	355	6.27

Atom	x (Å)	y (Å)	z (Å)
N1	-1.205	0.356	0.000
C2	0.000	1.138	0.000
N3	1.119	0.507	0.000
C4	0.735	-0.904	0.000
C5	-0.765	-0.856	0.000
H6	-0.074	2.222	0.000
H7	1.146	-1.409	0.885
H8	1.146	-1.409	-0.885
H9	-1.433	-1.715	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4367	2.3293	2.3140	1.2897	2.1819	3.0704	3.0704	2.0835
C2	1.4367		1.2847	2.1703	2.1359	1.0864	2.9297	2.9297	3.1926
N3	2.3293	1.2847		1.4620	2.3257	2.0891	2.1106	2.1106	3.3839
C4	2.3140	2.1703	1.4620		1.5017	3.2288	1.0985	1.0985	2.3155
C5	1.2897	2.1359	2.3257	1.5017		3.1546	2.1775	2.1775	1.0879
H6	2.1819	1.0864	2.0891	3.2288	3.1546		3.9312	3.9312	4.1647
H7	3.0704	2.9297	2.1106	1.0985	2.1775	3.9312		1.7701	2.7438
H8	3.0704	2.9297	2.1106	1.0985	2.1775	3.9312	1.7701		2.7438
H9	2.0835	3.1926	3.3839	2.3155	1.0879	4.1647	2.7438	2.7438

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.615	N1	C2	H6	119.058
N1	C5	C4	111.770	N1	C5	H9	122.173
C2	N1	C5	103.018	C2	N3	C4	104.209
N3	C2	H6	123.327	N3	C4	C5	103.388
N3	C4	H7	110.226	N3	C4	H8	110.226
C4	C5	H9	126.057	C5	C4	H7	112.823
C5	C4	H8	112.823	H7	C4	H8	107.350

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

using model chemistry: CCSD=FULL/6-31G*

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/6-31G*

States and conformations

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