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	hartrees
Energy at 0K	-225.650391
Energy at 298.15K	-225.656335
HF Energy	-224.867323
Nuclear repulsion energy	162.931644

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3719	3549	66.98
2	A'	3303	3152	2.18
3	A'	3275	3125	0.62
4	A'	3273	3122	6.31
5	A'	1588	1515	13.53
6	A'	1537	1467	20.12
7	A'	1477	1409	18.96
8	A'	1387	1324	7.33
9	A'	1298	1239	0.50
10	A'	1169	1115	7.79
11	A'	1163	1110	1.53
12	A'	1110	1059	14.40
13	A'	1089	1039	37.23
14	A'	947	904	1.97
15	A'	911	869	6.57
16	A"	857	817	1.19
17	A"	839	800	34.98
18	A"	729	695	38.02
19	A"	677	646	6.09
20	A"	636	607	14.21
21	A"	472	451	94.65

Atom	x (Å)	y (Å)
N1	0.000	1.110
C2	-1.088	0.280
C3	1.122	0.300
N4	-0.749	-0.986
C5	0.637	-0.986
H6	-0.011	2.116
H7	-2.101	0.663
H8	2.124	0.702
H9	1.199	-1.910

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3679	1.3836	2.2258	2.1902	1.0064	2.1480	2.1628	3.2489
C2	1.3679		2.2097	1.3115	2.1399	2.1279	1.0829	3.2395	3.1666
C3	1.3836	2.2097		2.2699	1.3738	2.1407	3.2432	1.0801	2.2108
N4	2.2258	1.3115	2.2699		1.3859	3.1888	2.1328	3.3323	2.1557
C5	2.1902	2.1399	1.3738	1.3859		3.1689	3.1962	2.2496	1.0815
H6	1.0064	2.1279	2.1407	3.1888	3.1689		2.5453	2.5609	4.2038
H7	2.1480	1.0829	3.2432	2.1328	3.1962	2.5453		4.2253	4.1845
H8	2.1628	3.2395	1.0801	3.3323	2.2496	2.5609	4.2253		2.7710
H9	3.2489	3.1666	2.2108	2.1557	1.0815	4.2038	4.1845	2.7710

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	112.330	N1	C2	H7	122.008
N1	C3	C5	105.178	N1	C3	H8	122.283
C2	N1	C3	106.851	C2	N1	H6	126.673
C2	N4	C5	104.963	C3	N1	H6	126.476
C3	C5	N4	110.678	C3	C5	H9	128.034
N4	C2	H7	125.662	N4	C5	H9	121.288
C5	C3	H8	132.539

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

using model chemistry: QCISD/6-311G**

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: QCISD/6-311G**

States and conformations

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