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	hartrees
Energy at 0K	-226.114047
Energy at 298.15K	-226.119975
HF Energy	-226.114047
Nuclear repulsion energy	161.318956

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3237	3112	12.71
2	A'	3217	3093	8.22
3	A'	3065	2946	0.91
4	A'	1695	1629	45.74
5	A'	1596	1534	13.34
6	A'	1366	1313	23.45
7	A'	1325	1273	29.17
8	A'	1308	1257	5.00
9	A'	1249	1200	5.70
10	A'	1068	1026	42.50
11	A'	1031	991	26.17
12	A'	958	921	2.86
13	A'	890	856	4.48
14	A'	884	849	15.10
15	A"	3105	2985	0.44
16	A"	1149	1105	0.37
17	A"	998	960	10.80
18	A"	963	926	2.03
19	A"	744	716	5.26
20	A"	568	546	19.60
21	A"	361	347	8.26

Atom	x (Å)	y (Å)	z (Å)
N1	-1.195	0.361	0.000
C2	0.000	1.126	0.000
N3	1.116	0.498	0.000
C4	0.726	-0.892	0.000
C5	-0.762	-0.849	0.000
H6	-0.068	2.214	0.000
H7	1.136	-1.414	0.880
H8	1.136	-1.414	-0.880
H9	-1.436	-1.707	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4196	2.3158	2.2942	1.2854	2.1697	3.0593	3.0593	2.0821
C2	1.4196		1.2810	2.1455	2.1173	1.0901	2.9185	2.9185	3.1768
N3	2.3158	1.2810		1.4439	2.3110	2.0854	2.1047	2.1047	3.3729
C4	2.2942	2.1455	1.4439		1.4885	3.2067	1.1020	1.1020	2.3107
C5	1.2854	2.1173	2.3110	1.4885		3.1411	2.1665	2.1665	1.0915
H6	2.1697	1.0901	2.0854	3.2067	3.1411		3.9228	3.9228	4.1536
H7	3.0593	2.9185	2.1047	1.1020	2.1665	3.9228		1.7604	2.7340
H8	3.0593	2.9185	2.1047	1.1020	2.1665	3.9228	1.7604		2.7340
H9	2.0821	3.1768	3.3729	2.3107	1.0915	4.1536	2.7340	2.7340

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.978	N1	C2	H6	119.066
N1	C5	C4	111.393	N1	C5	H9	122.112
C2	N1	C5	102.909	C2	N3	C4	103.716
N3	C2	H6	122.956	N3	C4	C5	104.004
N3	C4	H7	110.806	N3	C4	H8	110.806
C4	C5	H9	126.495	C5	C4	H7	112.659
C5	C4	H8	112.659	H7	C4	H8	106.019

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

using model chemistry: B1B95/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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Number	Element	Mulliken
1	N	-0.208
2	C	0.154
3	N	-0.242
4	C	0.064
5	C	0.021
6	H	0.030
7	H	0.079
8	H	0.079
9	H	0.025

	x	y	z
x	6.129	-0.357	0.000
y	-0.357	7.405	0.000
z	0.000	0.000	3.654

<r²>	80.771
(<r²>)^1/2	8.987

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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