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	hartrees
Energy at 0K	-225.824055
Energy at 298.15K	-225.829960
HF Energy	-224.889075
Nuclear repulsion energy	161.011082

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3256	3092	6.30
2	A'	3235	3072	3.79
3	A'	3083	2928	1.52
4	A'	1604	1523	29.21
5	A'	1520	1443	5.70
6	A'	1403	1332	23.13
7	A'	1323	1256	24.61
8	A'	1305	1239	4.87
9	A'	1257	1194	4.83
10	A'	1051	998	51.02
11	A'	1012	961	11.25
12	A'	960	911	2.93
13	A'	876	832	9.38
14	A'	874	830	6.23
15	A"	3134	2976	0.02
16	A"	1163	1105	0.56
17	A"	994	944	16.30
18	A"	954	906	1.42
19	A"	747	710	5.96
20	A"	561	533	18.65
21	A"	355	337	5.84

Atom	x (Å)	y (Å)	z (Å)
N1	-1.196	0.362	0.000
C2	0.000	1.135	0.000
N3	1.118	0.498	0.000
C4	0.726	-0.900	0.000
C5	-0.762	-0.855	0.000
H6	-0.067	2.212	0.000
H7	1.132	-1.404	0.879
H8	1.132	-1.404	-0.879
H9	-1.434	-1.702	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4237	2.3172	2.2992	1.2915	2.1672	3.0514	3.0514	2.0774
C2	1.4237		1.2866	2.1611	2.1308	1.0795	2.9161	2.9161	3.1785
N3	2.3172	1.2866		1.4520	2.3159	2.0844	2.0957	2.0957	3.3686
C4	2.2992	2.1611	1.4520		1.4890	3.2125	1.0918	1.0918	2.3036
C5	1.2915	2.1308	2.3159	1.4890		3.1448	2.1595	2.1595	1.0809
H6	2.1672	1.0795	2.0844	3.2125	3.1448		3.9108	3.9108	4.1458
H7	3.0514	2.9161	2.0957	1.0918	2.1595	3.9108		1.7587	2.7284
H8	3.0514	2.9161	2.0957	1.0918	2.1595	3.9108	1.7587		2.7284
H9	2.0774	3.1785	3.3686	2.3036	1.0809	4.1458	2.7284	2.7284

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.422	N1	C2	H6	119.303
N1	C5	C4	111.363	N1	C5	H9	121.999
C2	N1	C5	103.287	C2	N3	C4	104.042
N3	C2	H6	123.275	N3	C4	C5	103.887
N3	C4	H7	110.136	N3	C4	H8	110.136
C4	C5	H9	126.638	C5	C4	H7	112.694
C5	C4	H8	112.694	H7	C4	H8	107.296

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

using model chemistry: MP2/aug-cc-pVQZ

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/aug-cc-pVQZ

States and conformations

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