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	hartrees
Energy at 0K	-224.036553
Energy at 298.15K	-224.042554
HF Energy	-223.543177
Nuclear repulsion energy	160.262726

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3602	3439	69.62
2	A'	3329	3179	0.97
3	A'	3308	3159	1.98
4	A'	3304	3154	1.33
5	A'	1516	1447	22.07
6	A'	1458	1392	5.40
7	A'	1398	1335	13.39
8	A'	1324	1264	6.46
9	A'	1250	1193	10.91
10	A'	1163	1111	1.57
11	A'	1088	1039	23.81
12	A'	1083	1034	12.82
13	A'	1031	984	9.53
14	A'	954	911	2.84
15	A'	908	867	9.58
16	A"	849	810	6.69
17	A"	817	780	36.53
18	A"	734	701	34.44
19	A"	680	649	2.53
20	A"	656	627	38.51
21	A"	612	584	125.74

Atom	x (Å)	y (Å)
N1	0.000	1.126
C2	-1.116	0.291
C3	1.137	0.302
N4	-0.760	-1.008
C5	0.660	-0.997
H6	-0.000	2.139
H7	-2.125	0.668
H8	2.138	0.702
H9	1.223	-1.915

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3937	1.4039	2.2648	2.2233	1.0130	2.1742	2.1793	3.2776
C2	1.3937		2.2530	1.3469	2.1943	2.1584	1.0773	3.2795	3.2153
C3	1.4039	2.2530		2.3050	1.3841	2.1603	3.2828	1.0774	2.2190
N4	2.2648	1.3469	2.3050		1.4199	3.2368	2.1616	3.3639	2.1804
C5	2.2233	2.1943	1.3841	1.4199		3.2049	3.2453	2.2514	1.0767
H6	1.0130	2.1584	2.1603	3.2368	3.2049		2.5845	2.5762	4.2345
H7	2.1742	1.0773	3.2828	2.1616	3.2453	2.5845		4.2632	4.2288
H8	2.1793	3.2795	1.0774	3.3639	2.2514	2.5762	4.2632		2.7719
H9	3.2776	3.2153	2.2190	2.1804	1.0767	4.2345	4.2288	2.7719

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.448	N1	C2	H7	122.744
N1	C3	C5	105.773	N1	C3	H8	122.320
C2	N1	C3	107.286	C2	N1	H6	126.767
C2	N4	C5	104.921	C3	N1	H6	125.947
C3	C5	N4	110.572	C3	C5	H9	128.340
N4	C2	H7	125.808	N4	C5	H9	121.088
C5	C3	H8	131.906

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

using model chemistry: MP2=FULL/3-21G

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/3-21G

States and conformations

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