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	hartrees
Energy at 0K	-225.512502
Energy at 298.15K	-225.518465
HF Energy	-224.795450
Nuclear repulsion energy	160.459093

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3289	3087	12.28
2	A'	3266	3066	6.87
3	A'	3113	2922	1.18
4	A'	1728	1622	29.62
5	A'	1648	1547	8.88
6	A'	1483	1392	15.68
7	A'	1370	1285	22.49
8	A'	1357	1274	7.23
9	A'	1316	1236	4.01
10	A'	1067	1002	55.55
11	A'	1031	968	7.77
12	A'	981	921	2.01
13	A'	900	845	7.79
14	A'	893	838	9.31
15	A"	3157	2963	1.80
16	A"	1196	1122	0.26
17	A"	1033	970	14.97
18	A"	965	906	0.02
19	A"	779	731	7.49
20	A"	570	535	22.96
21	A"	374	351	6.73

Atom	x (Å)	y (Å)	z (Å)
N1	-1.204	0.354	0.000
C2	0.000	1.137	0.000
N3	1.117	0.509	0.000
C4	0.735	-0.902	0.000
C5	-0.765	-0.857	0.000
H6	-0.076	2.219	0.000
H7	1.146	-1.406	0.884
H8	1.146	-1.406	-0.884
H9	-1.431	-1.714	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4364	2.3263	2.3099	1.2870	2.1802	3.0656	3.0656	2.0803
C2	1.4364		1.2820	2.1678	2.1355	1.0845	2.9259	2.9259	3.1906
N3	2.3263	1.2820		1.4619	2.3256	2.0853	2.1087	2.1087	3.3820
C4	2.3099	2.1678	1.4619		1.5009	3.2248	1.0969	1.0969	2.3135
C5	1.2870	2.1355	2.3256	1.5009		3.1520	2.1763	2.1763	1.0860
H6	2.1802	1.0845	2.0853	3.2248	3.1520		3.9258	3.9258	4.1605
H7	3.0656	2.9259	2.1087	1.0969	2.1763	3.9258		1.7671	2.7423
H8	3.0656	2.9259	2.1087	1.0969	2.1763	3.9258	1.7671		2.7423
H9	2.0803	3.1906	3.3820	2.3135	1.0860	4.1605	2.7423	2.7423

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.581	N1	C2	H6	119.073
N1	C5	C4	111.662	N1	C5	H9	122.253
C2	N1	C5	103.147	C2	N3	C4	104.189
N3	C2	H6	123.346	N3	C4	C5	103.420
N3	C4	H7	110.175	N3	C4	H8	110.175
C4	C5	H9	126.085	C5	C4	H7	112.876
C5	C4	H8	112.876	H7	C4	H8	107.311

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

using model chemistry: MP3/6-31G*

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: MP3/6-31G*

States and conformations

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