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	hartrees
Energy at 0K	-226.122327
Energy at 298.15K	-226.128304
HF Energy	-226.122327
Nuclear repulsion energy	163.925295

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3700	3513	54.50
2	A'	3329	3160	1.97
3	A'	3299	3132	2.10
4	A'	3294	3127	7.78
5	A'	1604	1522	14.10
6	A'	1549	1470	20.34
7	A'	1482	1407	15.05
8	A'	1413	1342	9.57
9	A'	1299	1233	0.73
10	A'	1206	1145	4.60
11	A'	1171	1111	2.84
12	A'	1125	1068	25.51
13	A'	1097	1042	28.11
14	A'	944	896	1.83
15	A'	901	856	7.65
16	A"	871	827	4.95
17	A"	815	774	31.30
18	A"	733	696	27.66
19	A"	689	654	2.02
20	A"	652	619	17.58
21	A"	535	508	100.68

Atom	x (Å)	y (Å)
N1	0.000	1.102
C2	-1.081	0.278
C3	1.114	0.299
N4	-0.741	-0.982
C5	0.632	-0.979
H6	-0.011	2.109
H7	-2.093	0.659
H8	2.113	0.703
H9	1.193	-1.902

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3595	1.3732	2.2122	2.1750	1.0067	2.1394	2.1506	3.2322
C2	1.3595		2.1950	1.3053	2.1248	2.1206	1.0813	3.2226	3.1500
C3	1.3732	2.1950		2.2541	1.3657	2.1310	3.2269	1.0782	2.2022
N4	2.2122	1.3053	2.2541		1.3729	3.1761	2.1267	3.3147	2.1412
C5	2.1750	2.1248	1.3657	1.3729		3.1540	3.1795	2.2414	1.0800
H6	1.0067	2.1206	2.1310	3.1761	3.1540		2.5369	2.5473	4.1875
H7	2.1394	1.0813	3.2269	2.1267	3.1795	2.5369		4.2065	4.1660
H8	2.1506	3.2226	1.0782	3.3147	2.2414	2.5473	4.2065		2.7629
H9	3.2322	3.1500	2.2022	2.1412	1.0800	4.1875	4.1660	2.7629

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	112.213	N1	C2	H7	122.033
N1	C3	C5	105.147	N1	C3	H8	122.176
C2	N1	C3	106.877	C2	N1	H6	126.687
C2	N4	C5	104.970	C3	N1	H6	126.436
C3	C5	N4	110.793	C3	C5	H9	128.061
N4	C2	H7	125.754	N4	C5	H9	121.146
C5	C3	H8	132.678

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

using model chemistry: B1B95/6-31G*

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	-0.587
2	C	0.206
3	C	0.005
4	N	-0.434
5	C	-0.058
6	H	0.354
7	H	0.176
8	H	0.177
9	H	0.160

	x	y	z	Total
	1.121	3.584	0.000	3.755
CHELPG
AIM
ESP

	x	y	z
x	6.974	-0.192	0.000
y	-0.192	6.702	0.000
z	0.000	0.000	2.601

<r²>	78.922
(<r²>)^1/2	8.884

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

using model chemistry: B1B95/6-31G*

States and conformations

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