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	hartrees
Energy at 0K	-39.144235
Energy at 298.15K	-39.150140
HF Energy	-39.144235
Nuclear repulsion energy	83.741472

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3648	3523	47.66
2	A'	3270	3158	3.79
3	A'	3245	3134	3.08
4	A'	3238	3127	7.09
5	A'	1555	1501	11.90
6	A'	1501	1450	19.91
7	A'	1416	1367	13.39
8	A'	1360	1313	5.26
9	A'	1268	1225	0.80
10	A'	1160	1120	4.04
11	A'	1137	1098	5.39
12	A'	1084	1047	22.73
13	A'	1066	1030	40.80
14	A'	920	889	2.33
15	A'	882	852	6.97
16	A"	857	828	4.80
17	A"	820	792	64.33
18	A"	729	704	60.87
19	A"	668	645	1.27
20	A"	630	608	15.73
21	A"	527	509	93.61

Atom	x (Å)	y (Å)
N1	0.000	1.118
C2	-1.099	0.283
C3	1.134	0.309
N4	-0.750	-0.997
C5	0.638	-0.998
H6	-0.011	2.135
H7	-2.121	0.666
H8	2.141	0.720
H9	1.205	-1.929

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3801	1.3931	2.2447	2.2107	1.0173	2.1689	2.1780	3.2769
C2	1.3801		2.2332	1.3274	2.1590	2.1482	1.0913	3.2697	3.1943
C3	1.3931	2.2332		2.2930	1.3983	2.1555	3.2747	1.0880	2.2394
N4	2.2447	1.3274	2.2930		1.3886	3.2190	2.1552	3.3634	2.1659
C5	2.2107	2.1590	1.3983	1.3886		3.2003	3.2223	2.2833	1.0897
H6	1.0173	2.1482	2.1555	3.2190	3.2003		2.5719	2.5755	4.2425
H7	2.1689	1.0913	3.2747	2.1552	3.2223	2.5719		4.2628	4.2185
H8	2.1780	3.2697	1.0880	3.3634	2.2833	2.5755	4.2628		2.8102
H9	3.2769	3.1943	2.2394	2.1659	1.0897	4.2425	4.2185	2.8102

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.991	N1	C2	H7	122.276
N1	C3	C5	104.741	N1	C3	H8	122.278
C2	N1	C3	107.273	C2	N1	H6	126.624
C2	N4	C5	105.269	C3	N1	H6	126.103
C3	C5	N4	110.726	C3	C5	H9	127.905
N4	C2	H7	125.733	N4	C5	H9	121.369
C5	C3	H8	132.981

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

using model chemistry: B3LYP/CEP-31G*

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	0.070
2	C	-0.648
3	C	-0.416
4	N	0.177
5	C	-0.369
6	H	0.330
7	H	0.269
8	H	0.301
9	H	0.287

	x	y	z	Total
	1.173	3.653	0.000	3.836
CHELPG
AIM
ESP

	x	y	z
x	7.301	-0.034	0.000
y	-0.034	7.182	0.000
z	0.000	0.000	3.403

<r²>	67.374
(<r²>)^1/2	8.208

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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