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	hartrees
Energy at 0K	-224.014953
Energy at 298.15K	-224.020839
HF Energy	-223.508314
Nuclear repulsion energy	157.233089

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3291	3291	8.44
2	A'	3255	3255	5.94
3	A'	3114	3114	0.36
4	A'	1604	1604	15.82
5	A'	1546	1546	7.73
6	A'	1501	1501	8.29
7	A'	1329	1329	12.25
8	A'	1318	1318	2.79
9	A'	1286	1286	10.34
10	A'	990	990	34.59
11	A'	938	938	4.95
12	A'	893	893	4.00
13	A'	839	839	12.29
14	A'	805	805	9.81
15	A"	3161	3161	1.05
16	A"	1196	1196	0.07
17	A"	1026	1026	21.50
18	A"	957	957	0.17
19	A"	786	786	13.63
20	A"	570	570	19.36
21	A"	389	389	9.77

Atom	x (Å)	y (Å)	z (Å)
N1	-1.146	-0.561	0.000
C2	-0.775	0.888	0.000
N3	0.490	1.152	0.000
C4	1.183	-0.203	0.000
C5	0.000	-1.175	0.000
H6	-1.562	1.625	0.000
H7	1.807	-0.285	0.896
H8	1.807	-0.285	-0.896
H9	0.087	-2.254	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4951	2.3686	2.3567	1.3006	2.2251	3.0985	3.0985	2.0943
C2	1.4951		1.2920	2.2412	2.2038	1.0789	2.9741	2.9741	3.2573
N3	2.3686	1.2920		1.5222	2.3788	2.1057	2.1458	2.1458	3.4298
C4	2.3567	2.2412	1.5222		1.5318	3.2983	1.0948	1.0948	2.3258
C5	1.3006	2.2038	2.3788	1.5318		3.2069	2.2049	2.2049	1.0817
H6	2.2251	1.0789	2.1057	3.2983	3.2069		3.9756	3.9756	4.2148
H7	3.0985	2.9741	2.1458	1.0948	2.2049	3.9756		1.7913	2.7637
H8	3.0985	2.9741	2.1458	1.0948	2.2049	3.9756	1.7913		2.7637
H9	2.0943	3.2573	3.4298	2.3258	1.0817	4.2148	2.7637	2.7637

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	116.202	N1	C2	H6	118.751
N1	C5	C4	112.362	N1	C5	H9	122.810
C2	N1	C5	103.835	C2	N3	C4	105.280
N3	C2	H6	125.047	N3	C4	C5	102.321
N3	C4	H7	109.073	N3	C4	H8	109.073
C4	C5	H9	124.828	C5	C4	H7	113.112
C5	C4	H8	113.112	H7	C4	H8	109.798

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

using model chemistry: MP3=FULL/3-21G*

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: MP3=FULL/3-21G*

States and conformations

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