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	hartrees
Energy at 0K	-225.683790
Energy at 298.15K	-225.689754
HF Energy	-224.840906
Nuclear repulsion energy	160.723636

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3267	3267	12.14
2	A'	3242	3242	7.91
3	A'	3097	3097	1.97
4	A'	1717	1717	30.62
5	A'	1635	1635	8.34
6	A'	1461	1461	19.66
7	A'	1355	1355	21.17
8	A'	1346	1346	10.23
9	A'	1302	1302	4.23
10	A'	1064	1064	54.80
11	A'	1033	1033	10.69
12	A'	971	971	2.39
13	A'	901	901	6.76
14	A'	894	894	10.29
15	A"	3141	3141	2.34
16	A"	1194	1194	0.40
17	A"	1023	1023	18.39
18	A"	965	965	0.04
19	A"	771	771	8.69
20	A"	569	569	21.38
21	A"	368	368	6.35

Atom	x (Å)	y (Å)	z (Å)
N1	-1.202	0.350	0.000
C2	0.000	1.135	0.000
N3	1.114	0.510	0.000
C4	0.736	-0.899	0.000
C5	-0.765	-0.856	0.000
H6	-0.077	2.216	0.000
H7	1.147	-1.401	0.883
H8	1.147	-1.401	-0.883
H9	-1.434	-1.711	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4351	2.3218	2.3062	1.2829	2.1781	3.0604	3.0604	2.0747
C2	1.4351		1.2778	2.1632	2.1325	1.0839	2.9199	2.9199	3.1867
N3	2.3218	1.2778		1.4587	2.3232	2.0812	2.1050	2.1050	3.3801
C4	2.3062	2.1632	1.4587		1.5021	3.2196	1.0956	1.0956	2.3169
C5	1.2829	2.1325	2.3232	1.5021		3.1477	2.1760	2.1760	1.0856
H6	2.1781	1.0839	2.0812	3.2196	3.1477		3.9192	3.9192	4.1547
H7	3.0604	2.9199	2.1050	1.0956	2.1760	3.9192		1.7662	2.7455
H8	3.0604	2.9199	2.1050	1.0956	2.1760	3.9192	1.7662		2.7455
H9	2.0747	3.1867	3.3801	2.3169	1.0856	4.1547	2.7455	2.7455

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.586	N1	C2	H6	119.037
N1	C5	C4	111.559	N1	C5	H9	122.093
C2	N1	C5	103.225	C2	N3	C4	104.267
N3	C2	H6	123.378	N3	C4	C5	103.364
N3	C4	H7	110.176	N3	C4	H8	110.176
C4	C5	H9	126.348	C5	C4	H7	112.847
C5	C4	H8	112.847	H7	C4	H8	107.418

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

using model chemistry: MP3=FULL/6-311G*

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/6-311G*

States and conformations

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