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	hartrees
Energy at 0K	-226.179729
Energy at 298.15K	-226.185702
HF Energy	-226.179729
Nuclear repulsion energy	163.598179

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3681	3544	41.47
2	A'	3280	3158	3.53
3	A'	3253	3131	2.08
4	A'	3248	3126	8.98
5	A'	1575	1516	14.25
6	A'	1519	1463	17.93
7	A'	1458	1404	13.79
8	A'	1383	1331	6.84
9	A'	1285	1237	0.48
10	A'	1183	1139	4.06
11	A'	1156	1113	2.41
12	A'	1106	1065	27.69
13	A'	1083	1043	33.94
14	A'	948	913	2.38
15	A'	908	874	8.45
16	A"	858	826	6.37
17	A"	806	776	40.19
18	A"	718	691	38.44
19	A"	687	661	4.77
20	A"	651	627	14.63
21	A"	536	516	102.43

Atom	x (Å)	y (Å)
N1	0.000	1.102
C2	-1.086	0.281
C3	1.116	0.300
N4	-0.740	-0.983
C5	0.632	-0.981
H6	-0.007	2.108
H7	-2.098	0.660
H8	2.116	0.706
H9	1.194	-1.904

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3615	1.3745	2.2120	2.1767	1.0061	2.1444	2.1524	3.2347
C2	1.3615		2.2019	1.3098	2.1314	2.1220	1.0811	3.2295	3.1575
C3	1.3745	2.2019		2.2557	1.3689	2.1289	3.2344	1.0788	2.2055
N4	2.2120	1.3098	2.2557		1.3720	3.1763	2.1314	3.3171	2.1418
C5	2.1767	2.1314	1.3689	1.3720		3.1545	3.1854	2.2460	1.0808
H6	1.0061	2.1220	2.1289	3.1763	3.1545		2.5436	2.5443	4.1884
H7	2.1444	1.0811	3.2344	2.1314	3.1854	2.5436		4.2141	4.1726
H8	2.1524	3.2295	1.0788	3.3171	2.2460	2.5443	4.2141		2.7681
H9	3.2347	3.1575	2.2055	2.1418	1.0808	4.1884	4.1726	2.7681

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.787	N1	C2	H7	122.364
N1	C3	C5	105.016	N1	C3	H8	122.187
C2	N1	C3	107.181	C2	N1	H6	126.692
C2	N4	C5	105.248	C3	N1	H6	126.128
C3	C5	N4	110.769	C3	C5	H9	128.013
N4	C2	H7	125.849	N4	C5	H9	121.219
C5	C3	H8	132.797

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

using model chemistry: B3PW91/6-311G*

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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Number	Element	Mulliken
1	N	-0.512
2	C	0.078
3	C	-0.079
4	N	-0.312
5	C	-0.185
6	H	0.356
7	H	0.224
8	H	0.223
9	H	0.208

	x	y	z	Total
	1.113	3.638	0.000	3.804
CHELPG
AIM
ESP

	x	y	z
x	7.306	-0.162	0.000
y	-0.162	6.984	0.000
z	0.000	0.000	3.303

<r²>	79.408
(<r²>)^1/2	8.911

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

using model chemistry: B3PW91/6-311G*

States and conformations

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