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	hartrees
Energy at 0K	-225.735535
Energy at 298.15K	-225.741599
HF Energy	-224.838726
Nuclear repulsion energy	164.038490

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3793	3793	83.46
2	A'	3367	3367	0.91
3	A'	3340	3340	1.53
4	A'	3338	3338	1.94
5	A'	1611	1611	13.93
6	A'	1559	1559	21.13
7	A'	1498	1498	20.24
8	A'	1408	1408	7.86
9	A'	1316	1316	0.62
10	A'	1192	1192	7.69
11	A'	1187	1187	0.61
12	A'	1134	1134	15.14
13	A'	1108	1108	34.43
14	A'	963	963	1.37
15	A'	925	925	7.99
16	A"	894	894	2.11
17	A"	863	863	25.61
18	A"	762	762	29.79
19	A"	701	701	3.26
20	A"	663	663	14.28
21	A"	543	543	94.12

Atom	x (Å)	y (Å)
N1	0.000	1.102
C2	-1.080	0.279
C3	1.113	0.298
N4	-0.743	-0.981
C5	0.633	-0.980
H6	-0.012	2.102
H7	-2.085	0.661
H8	2.108	0.699
H9	1.193	-1.896

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3573	1.3729	2.2111	2.1758	0.9998	2.1313	2.1457	3.2271
C2	1.3573		2.1926	1.3041	2.1260	2.1120	1.0757	3.2148	3.1467
C3	1.3729	2.1926		2.2536	1.3643	2.1259	3.2187	1.0729	2.1956
N4	2.2111	1.3041	2.2536		1.3766	3.1678	2.1206	3.3090	2.1423
C5	2.1758	2.1260	1.3643	1.3766		3.1482	3.1756	2.2344	1.0743
H6	0.9998	2.1120	2.1259	3.1678	3.1482		2.5245	2.5414	4.1758
H7	2.1313	1.0757	3.2187	2.1206	3.1756	2.5245		4.1931	4.1584
H8	2.1457	3.2148	1.0729	3.3090	2.2344	2.5414	4.1931		2.7521
H9	3.2271	3.1467	2.1956	2.1423	1.0743	4.1758	4.1584	2.7521

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	112.347	N1	C2	H7	121.903
N1	C3	C5	105.286	N1	C3	H8	122.156
C2	N1	C3	106.845	C2	N1	H6	126.614
C2	N4	C5	104.913	C3	N1	H6	126.542
C3	C5	N4	110.609	C3	C5	H9	128.010
N4	C2	H7	125.749	N4	C5	H9	121.381
C5	C3	H8	132.558

All results from a given calculation for C₃H₄N₂ (1H-Imidazole)

using model chemistry: MP3=FULL/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 (1H-Imidazole)

using model chemistry: MP3=FULL/6-31G(2df,p)

States and conformations

All results from a given calculation for C₃H₄N₂ (1H-Imidazole)