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	hartrees
Energy at 0K	-225.058769
Energy at 298.15K	-225.064693
HF Energy	-225.058769
Nuclear repulsion energy	164.011571

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3559	3517	57.45
2	A'	3209	3172	0.03
3	A'	3178	3141	2.57
4	A'	3175	3138	1.42
5	A'	1528	1510	13.42
6	A'	1481	1464	16.79
7	A'	1417	1400	9.71
8	A'	1367	1352	7.92
9	A'	1242	1228	1.48
10	A'	1191	1177	2.62
11	A'	1121	1108	3.39
12	A'	1082	1069	39.31
13	A'	1056	1044	23.98
14	A'	929	918	2.91
15	A'	888	877	8.52
16	A"	829	819	6.86
17	A"	763	754	41.65
18	A"	698	690	35.58
19	A"	675	667	3.74
20	A"	638	631	18.65
21	A"	548	541	84.49

Atom	x (Å)	y (Å)
N1	0.000	1.095
C2	-1.085	0.281
C3	1.110	0.301
N4	-0.732	-0.979
C5	0.629	-0.980
H6	-0.007	2.112
H7	-2.105	0.661
H8	2.117	0.707
H9	1.197	-1.907

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3565	1.3655	2.1994	2.1683	1.0165	2.1494	2.1526	3.2324
C2	1.3565		2.1956	1.3081	2.1278	2.1245	1.0885	3.2306	3.1620
C3	1.3655	2.1956		2.2433	1.3680	2.1280	3.2356	1.0858	2.2096
N4	2.1994	1.3081	2.2433		1.3613	3.1743	2.1383	3.3109	2.1416
C5	2.1683	2.1278	1.3680	1.3613		3.1562	3.1886	2.2496	1.0878
H6	1.0165	2.1245	2.1280	3.1743	3.1562		2.5510	2.5466	4.1955
H7	2.1494	1.0885	3.2356	2.1383	3.1886	2.5510		4.2227	4.1835
H8	2.1526	3.2306	1.0858	3.3109	2.2496	2.5466	4.2227		2.7715
H9	3.2324	3.1620	2.2096	2.1416	1.0878	4.1955	4.1835	2.7715

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.243	N1	C2	H7	122.696
N1	C3	C5	104.980	N1	C3	H8	122.431
C2	N1	C3	107.529	C2	N1	H6	126.496
C2	N4	C5	105.691	C3	N1	H6	125.974
C3	C5	N4	110.556	C3	C5	H9	127.889
N4	C2	H7	126.061	N4	C5	H9	121.554
C5	C3	H8	132.589

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

using model chemistry: LSDA/TZVP

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	-0.190
2	C	-0.117
3	C	-0.131
4	N	-0.130
5	C	-0.181
6	H	0.265
7	H	0.157
8	H	0.163
9	H	0.164

	x	y	z	Total
	1.175	3.680	0.000	3.863
CHELPG
AIM
ESP

	x	y	z
x	8.025	-0.082	0.000
y	-0.082	7.684	0.000
z	0.000	0.000	4.269

<r²>	79.502
(<r²>)^1/2	8.916

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

using model chemistry: LSDA/TZVP

States and conformations

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