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	hartrees
Energy at 0K	-225.614469
Energy at 298.15K	-225.620435
HF Energy	-224.844513
Nuclear repulsion energy	161.985883

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3666	3553	71.13
2	A'	3321	3218	0.66
3	A'	3301	3200	0.74
4	A'	3294	3193	2.15
5	A'	1527	1480	4.26
6	A'	1493	1447	24.92
7	A'	1464	1419	13.60
8	A'	1366	1324	5.84
9	A'	1262	1223	0.55
10	A'	1180	1144	3.04
11	A'	1141	1106	3.20
12	A'	1097	1063	25.37
13	A'	1075	1042	25.24
14	A'	928	900	1.73
15	A'	888	861	5.75
16	A"	837	812	11.33
17	A"	781	757	53.88
18	A"	714	692	28.53
19	A"	676	655	0.12
20	A"	642	623	23.21
21	A"	557	540	73.45

Atom	x (Å)	y (Å)
N1	0.000	1.109
C2	-1.098	0.287
C3	1.125	0.310
N4	-0.744	-0.999
C5	0.638	-0.992
H6	-0.013	2.121
H7	-2.115	0.670
H8	2.131	0.721
H9	1.211	-1.916

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3719	1.3801	2.2350	2.1964	1.0124	2.1604	2.1660	3.2588
C2	1.3719		2.2240	1.3340	2.1574	2.1312	1.0865	3.2583	3.1921
C3	1.3801	2.2240		2.2818	1.3908	2.1393	3.2607	1.0859	2.2283
N4	2.2350	1.3340	2.2818		1.3820	3.2044	2.1601	3.3493	2.1593
C5	2.1964	2.1574	1.3908	1.3820		3.1813	3.2166	2.2720	1.0870
H6	1.0124	2.1312	2.1393	3.2044	3.1813		2.5546	2.5611	4.2193
H7	2.1604	1.0865	3.2607	2.1601	3.2166	2.5546		4.2465	4.2135
H8	2.1660	3.2583	1.0859	3.3493	2.2720	2.5611	4.2465		2.7927
H9	3.2588	3.1921	2.2283	2.1593	1.0870	4.2193	4.2135	2.7927

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.374	N1	C2	H7	122.573
N1	C3	C5	104.865	N1	C3	H8	122.435
C2	N1	C3	107.831	C2	N1	H6	126.059
C2	N4	C5	105.172	C3	N1	H6	126.110
C3	C5	N4	110.758	C3	C5	H9	127.706
N4	C2	H7	126.053	N4	C5	H9	121.537
C5	C3	H8	132.701

All results from a given calculation for C₃H₄N₂ (1H-Imidazole)

using model chemistry: MP2=FULL/aug-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 (1H-Imidazole)

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

States and conformations

All results from a given calculation for C₃H₄N₂ (1H-Imidazole)