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	hartrees
Energy at 0K	-225.603293
Energy at 298.15K	-225.609180
HF Energy	-224.811355
Nuclear repulsion energy	159.092473

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3233	3101
2	A'	3212	3080
3	A'	3064	2938
4	A'	1634	1567
5	A'	1546	1482
6	A'	1405	1347
7	A'	1315	1261
8	A'	1301	1248
9	A'	1255	1203
10	A'	1029	987
11	A'	999	958
12	A'	943	904
13	A'	872	836
14	A'	867	832
15	A"	3114	2987
16	A"	1152	1105
17	A"	991	950
18	A"	943	904
19	A"	751	720
20	A"	552	529
21	A"	359	345

Atom	x (Å)	y (Å)	z (Å)
N1	-1.217	0.364	0.000
C2	0.000	1.142	0.000
N3	1.132	0.507	0.000
C4	0.740	-0.909	0.000
C5	-0.772	-0.861	0.000
H6	-0.070	2.235	0.000
H7	1.149	-1.422	0.892
H8	1.149	-1.422	-0.892
H9	-1.448	-1.724	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4443	2.3534	2.3340	1.3026	2.1950	3.0948	3.0948	2.1006
C2	1.4443		1.2980	2.1800	2.1459	1.0956	2.9474	2.9474	3.2112
N3	2.3534	1.2980		1.4694	2.3443	2.1050	2.1253	2.1253	3.4115
C4	2.3340	2.1800	1.4694		1.5123	3.2466	1.1070	1.1070	2.3351
C5	1.3026	2.1459	2.3443	1.5123		3.1743	2.1902	2.1902	1.0971
H6	2.1950	1.0956	2.1050	3.2466	3.1743		3.9566	3.9566	4.1924
H7	3.0948	2.9474	2.1253	1.1070	2.1902	3.9566		1.7833	2.7622
H8	3.0948	2.9474	2.1253	1.1070	2.1902	3.9566	1.7833		2.7622
H9	2.1006	3.2112	3.4115	2.3351	1.0971	4.1924	2.7622	2.7622

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	118.127	N1	C2	H6	118.945
N1	C5	C4	111.807	N1	C5	H9	121.943
C2	N1	C5	102.623	C2	N3	C4	103.781
N3	C2	H6	122.928	N3	C4	C5	103.661
N3	C4	H7	110.376	N3	C4	H8	110.376
C4	C5	H9	126.250	C5	C4	H7	112.564
C5	C4	H8	112.564	H7	C4	H8	107.318

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

using model chemistry: QCISD(T)=FULL/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: QCISD(T)=FULL/cc-pVDZ

States and conformations

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