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	hartrees
Energy at 0K	-225.167178
Energy at 298.15K	-225.173041
HF Energy	-224.663406
Nuclear repulsion energy	156.832038

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3304	3139	6.34
2	A'	3267	3104	5.09
3	A'	3098	2943	0.10
4	A'	1530	1454	11.03
5	A'	1508	1433	18.38
6	A'	1442	1370	2.94
7	A'	1311	1246	15.00
8	A'	1304	1239	0.88
9	A'	1276	1212	12.80
10	A'	983	934	31.10
11	A'	943	896	11.12
12	A'	924	878	0.27
13	A'	836	794	9.12
14	A'	819	779	11.90
15	A"	3154	2996	0.99
16	A"	1161	1103	0.09
17	A"	1028	977	17.57
18	A"	920	874	0.47
19	A"	773	734	15.11
20	A"	560	532	21.19
21	A"	383	364	9.72

Atom	x (Å)	y (Å)	z (Å)
N1	1.162	0.542	0.000
C2	0.777	-0.887	0.000
N3	-0.512	-1.146	0.000
C4	-1.178	0.213	0.000
C5	0.000	1.175	0.000
H6	1.549	-1.645	0.000
H7	-1.813	0.303	0.892
H8	-1.813	0.303	-0.892
H9	-0.064	2.258	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4799	2.3775	2.3630	1.3228	2.2218	3.1153	3.1153	2.1085
C2	1.4799		1.3149	2.2433	2.2030	1.0823	2.9867	2.9867	3.2551
N3	2.3775	1.3149		1.5136	2.3765	2.1205	2.1418	2.1418	3.4333
C4	2.3630	2.2433	1.5136		1.5207	3.3001	1.0986	1.0986	2.3286
C5	1.3228	2.2030	2.3765	1.5207		3.2175	2.2010	2.2010	1.0851
H6	2.2218	1.0823	2.1205	3.3001	3.2175		3.9868	3.9868	4.2234
H7	3.1153	2.9867	2.1418	1.0986	2.2010	3.9868		1.7836	2.7712
H8	3.1153	2.9867	2.1418	1.0986	2.2010	3.9868	1.7836		2.7712
H9	2.1085	3.2551	3.4333	2.3286	1.0851	4.2234	2.7712	2.7712

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	116.443	N1	C2	H6	119.443
N1	C5	C4	112.220	N1	C5	H9	121.937
C2	N1	C5	103.488	C2	N3	C4	104.737
N3	C2	H6	124.114	N3	C4	C5	103.111
N3	C4	H7	109.120	N3	C4	H8	109.120
C4	C5	H9	125.843	C5	C4	H7	113.365
C5	C4	H8	113.365	H7	C4	H8	108.536

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

using model chemistry: MP2=FULL/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: MP2=FULL/6-31G

States and conformations

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