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	hartrees
Energy at 0K	-226.035796
Energy at 298.15K	-226.041675
HF Energy	-226.035796
Nuclear repulsion energy	162.713816

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3565	3522	37.41
2	A'	3204	3166	1.58
3	A'	3177	3139	0.61
4	A'	3173	3135	5.09
5	A'	1506	1488	9.16
6	A'	1458	1440	15.18
7	A'	1393	1376	10.88
8	A'	1331	1314	5.87
9	A'	1240	1225	0.35
10	A'	1148	1134	3.54
11	A'	1113	1100	3.27
12	A'	1068	1056	23.59
13	A'	1048	1036	27.41
14	A'	916	905	1.63
15	A'	874	863	9.12
16	A"	837	827	5.65
17	A"	774	765	41.65
18	A"	705	696	31.60
19	A"	666	658	2.62
20	A"	631	624	11.27
21	A"	521	515	77.64

Atom	x (Å)	y (Å)
N1	-0.742	-0.988
H2	-0.007	2.118
C3	1.121	0.301
H4	2.125	0.710
C5	0.637	-0.987
H6	1.204	-1.914
H7	-2.111	0.668
C8	-1.095	0.285
N9	0.000	1.105

	N1	H2	C3	H4	C5	H6	H7	C8	N9
N1		3.1922	2.2660	3.3323	1.3788	2.1545	2.1490	1.3213	2.2209
H2	3.1922		2.1389	2.5552	3.1720	4.2099	2.5552	2.1313	1.0131
C3	2.2660	2.1389		1.0838	1.3769	2.2166	3.2532	2.2160	1.3797
H4	3.3323	2.5552	1.0838		2.2577	2.7811	4.2363	3.2476	2.1614
C5	1.3788	3.1720	1.3769	2.2577		1.0858	3.2083	2.1490	2.1875
H6	2.1545	4.2099	2.2166	2.7811	1.0858		4.2016	3.1807	3.2500
H7	2.1490	2.5552	3.2532	4.2363	3.2083	4.2016		1.0863	2.1558
C8	1.3213	2.1313	2.2160	3.2476	2.1490	3.1807	1.0863		1.3677
N9	2.2209	1.0131	1.3797	2.1614	2.1875	3.2500	2.1558	1.3677

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	69.869	N1	C2	H7	42.118
N1	C3	C5	34.715	N1	C3	H8	34.268
C2	N1	C3	42.008	C2	N1	H6	102.135
C2	N4	C5	82.204	C3	N1	H6	60.127
C3	C5	N4	20.634	C3	C5	H9	37.527
N4	C2	H7	111.986	N4	C5	H9	58.160
C5	C3	H8	68.983

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

using model chemistry: PBEPBE/Def2TZVPP

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	-0.227
2	H	0.172
3	C	-0.101
4	H	0.131
5	C	-0.119
6	H	0.114
7	H	0.122
8	C	0.004
9	N	-0.095

	x	y	z	Total
	1.095	3.508	0.000	3.675
CHELPG
AIM
ESP

	x	y	z
x	8.340	-0.102	0.000
y	-0.102	7.967	0.000
z	0.000	0.000	4.474

<r²>	80.433
(<r²>)^1/2	8.968

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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