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	hartrees
Energy at 0K	-226.231998
Energy at 298.15K	-226.237959
HF Energy	-226.231998
Nuclear repulsion energy	162.740372

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3640	3530	51.26
2	A'	3278	3179	1.43
3	A'	3246	3149	0.74
4	A'	3242	3144	6.16
5	A'	1557	1510	10.49
6	A'	1505	1459	16.73
7	A'	1442	1399	10.53
8	A'	1368	1327	6.24
9	A'	1268	1230	0.61
10	A'	1173	1138	4.62
11	A'	1136	1102	2.78
12	A'	1088	1055	21.53
13	A'	1070	1038	31.91
14	A'	939	911	1.94
15	A'	902	875	8.87
16	A"	864	838	3.34
17	A"	808	784	30.24
18	A"	727	705	26.31
19	A"	682	662	2.54
20	A"	647	628	11.61
21	A"	519	503	81.11

Atom	x (Å)	y (Å)
N1	0.000	1.107
C2	-1.091	0.282
C3	1.122	0.302
N4	-0.744	-0.989
C5	0.635	-0.986
H6	-0.011	2.119
H7	-2.110	0.666
H8	2.127	0.711
H9	1.204	-1.913

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3679	1.3802	2.2239	2.1868	1.0119	2.1553	2.1638	3.2513
C2	1.3679		2.2128	1.3177	2.1418	2.1309	1.0883	3.2470	3.1759
C3	1.3802	2.2128		2.2685	1.3767	2.1404	3.2515	1.0858	2.2171
N4	2.2239	1.3177	2.2685		1.3789	3.1930	2.1457	3.3367	2.1557
C5	2.1868	2.1418	1.3767	1.3789		3.1709	3.2033	2.2596	1.0881
H6	1.0119	2.1309	2.1404	3.1930	3.1709		2.5527	2.5598	4.2110
H7	2.1553	1.0883	3.2515	2.1457	3.2033	2.5527		4.2372	4.1989
H8	2.1638	3.2470	1.0858	3.3367	2.2596	2.5598	4.2372		2.7823
H9	3.2513	3.1759	2.2171	2.1557	1.0881	4.2110	4.1989	2.7823

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.794	N1	C2	H7	122.270
N1	C3	C5	104.974	N1	C3	H8	122.215
C2	N1	C3	107.254	C2	N1	H6	126.474
C2	N4	C5	105.155	C3	N1	H6	126.272
C3	C5	N4	110.823	C3	C5	H9	127.807
N4	C2	H7	125.936	N4	C5	H9	121.369
C5	C3	H8	132.810

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

using model chemistry: B3LYP/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	-0.053
2	C	0.129
3	C	0.025
4	N	-0.205
5	C	0.032
6	H	0.089
7	H	0.007
8	H	-0.005
9	H	-0.019

	x	y	z	Total
	1.006	3.498	0.000	3.640
CHELPG
AIM
ESP

	x	y	z
x	7.401	-0.253	0.000
y	-0.253	6.992	0.000
z	0.000	0.000	2.944

<r²>	80.093
(<r²>)^1/2	8.949

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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