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	hartrees
Energy at 0K	-225.550901
Energy at 298.15K	-225.556859
HF Energy	-224.813847
Nuclear repulsion energy	159.835086

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3275	3105	12.07
2	A'	3253	3083	7.28
3	A'	3103	2942	2.79
4	A'	1715	1625	29.08
5	A'	1635	1550	8.75
6	A'	1420	1346	14.44
7	A'	1347	1277	20.86
8	A'	1333	1263	7.67
9	A'	1281	1214	4.08
10	A'	1058	1003	47.95
11	A'	1025	971	11.16
12	A'	962	912	1.86
13	A'	894	847	7.69
14	A'	887	841	9.92
15	A"	3152	2987	2.56
16	A"	1173	1112	0.49
17	A"	1015	962	16.47
18	A"	970	920	0.64
19	A"	769	729	5.77
20	A"	566	536	18.96
21	A"	368	349	5.75

Atom	x (Å)	y (Å)	z (Å)
N1	-1.210	0.355	0.000
C2	0.000	1.138	0.000
N3	1.123	0.511	0.000
C4	0.740	-0.903	0.000
C5	-0.769	-0.858	0.000
H6	-0.075	2.228	0.000
H7	1.150	-1.413	0.890
H8	1.150	-1.413	-0.890
H9	-1.440	-1.723	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4417	2.3384	2.3203	1.2909	2.1906	3.0802	3.0802	2.0904
C2	1.4417		1.2864	2.1708	2.1395	1.0928	2.9367	2.9367	3.2030
N3	2.3384	1.2864		1.4643	2.3351	2.0943	2.1200	2.1200	3.3995
C4	2.3203	2.1708	1.4643		1.5092	3.2354	1.1047	1.1047	2.3288
C5	1.2909	2.1395	2.3351	1.5092		3.1637	2.1864	2.1864	1.0944
H6	2.1906	1.0928	2.0943	3.2354	3.1637		3.9440	3.9440	4.1803
H7	3.0802	2.9367	2.1200	1.1047	2.1864	3.9440		1.7790	2.7554
H8	3.0802	2.9367	2.1200	1.1047	2.1864	3.9440	1.7790		2.7554
H9	2.0904	3.2030	3.3995	2.3288	1.0944	4.1803	2.7554	2.7554

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.885	N1	C2	H6	118.965
N1	C5	C4	111.679	N1	C5	H9	122.192
C2	N1	C5	102.919	C2	N3	C4	104.030
N3	C2	H6	123.150	N3	C4	C5	103.487
N3	C4	H7	110.442	N3	C4	H8	110.442
C4	C5	H9	126.129	C5	C4	H7	112.613
C5	C4	H8	112.613	H7	C4	H8	107.265

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

using model chemistry: MP3/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: MP3/cc-pVDZ

States and conformations

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