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	hartrees
Energy at 0K	-225.849445
Energy at 298.15K	-225.855379
HF Energy	-224.876539
Nuclear repulsion energy	161.394722

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3268	3109	6.34
2	A'	3238	3081	3.83
3	A'	3091	2941	1.50
4	A'	1614	1535	29.06
5	A'	1529	1455	5.60
6	A'	1415	1346	24.10
7	A'	1328	1263	25.48
8	A'	1315	1251	4.02
9	A'	1261	1200	4.54
10	A'	1057	1006	50.39
11	A'	1020	970	12.08
12	A'	965	918	2.87
13	A'	879	836	8.43
14	A'	877	834	7.32
15	A"	3132	2980	0.03
16	A"	1181	1124	0.56
17	A"	1010	961	16.78
18	A"	976	929	1.09
19	A"	758	721	4.92
20	A"	568	540	19.40
21	A"	353	336	5.88

Atom	x (Å)	y (Å)	z (Å)
N1	-1.192	0.361	0.000
C2	0.000	1.133	0.000
N3	1.115	0.496	0.000
C4	0.723	-0.897	0.000
C5	-0.761	-0.854	0.000
H6	-0.068	2.207	0.000
H7	1.128	-1.400	0.879
H8	1.128	-1.400	-0.879
H9	-1.429	-1.699	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4204	2.3113	2.2913	1.2887	2.1615	3.0420	3.0420	2.0736
C2	1.4204		1.2844	2.1556	2.1276	1.0758	2.9087	2.9087	3.1726
N3	2.3113	1.2844		1.4480	2.3115	2.0799	2.0900	2.0900	3.3609
C4	2.2913	2.1556	1.4480		1.4845	3.2035	1.0905	1.0905	2.2968
C5	1.2887	2.1276	2.3115	1.4845		3.1381	2.1537	2.1537	1.0778
H6	2.1615	1.0758	2.0799	3.2035	3.1381		3.9000	3.9000	4.1366
H7	3.0420	2.9087	2.0900	1.0905	2.1537	3.9000		1.7586	2.7208
H8	3.0420	2.9087	2.0900	1.0905	2.1537	3.9000	1.7586		2.7208
H9	2.0736	3.1726	3.3609	2.2968	1.0778	4.1366	2.7208	2.7208

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.326	N1	C2	H6	119.335
N1	C5	C4	111.234	N1	C5	H9	122.119
C2	N1	C5	103.402	C2	N3	C4	104.004
N3	C2	H6	123.339	N3	C4	C5	104.034
N3	C4	H7	110.035	N3	C4	H8	110.035
C4	C5	H9	126.647	C5	C4	H7	112.626
C5	C4	H8	112.626	H7	C4	H8	107.473

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

using model chemistry: MP2=FULL/aug-cc-pVTZ

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/aug-cc-pVTZ

States and conformations

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