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	hartrees
Energy at 0K	-226.151272
Energy at 298.15K	-226.157159
HF Energy	-226.151272
Nuclear repulsion energy	162.776571

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3594	3544	32.18
2	A'	3220	3175	3.75
3	A'	3192	3147	0.67
4	A'	3188	3144	8.62
5	A'	1513	1491	9.34
6	A'	1461	1440	14.25
7	A'	1390	1371	12.87
8	A'	1325	1306	5.14
9	A'	1251	1234	0.17
10	A'	1143	1127	5.66
11	A'	1118	1102	3.05
12	A'	1068	1053	14.30
13	A'	1050	1036	33.83
14	A'	929	916	1.89
15	A'	893	880	10.26
16	A"	834	823	6.17
17	A"	774	763	37.61
18	A"	698	688	28.16
19	A"	669	660	4.04
20	A"	632	623	8.98
21	A"	506	498	79.24

Atom	x (Å)	y (Å)
N1	-0.743	-0.987
H2	-0.005	2.114
C3	1.122	0.300
H4	2.121	0.709
C5	0.638	-0.987
H6	1.201	-1.909
H7	-2.107	0.666
C8	-1.095	0.284
N9	0.000	1.106

	N1	H2	C3	H4	C5	H6	H7	C8	N9
N1		3.1871	2.2658	3.3280	1.3804	2.1518	2.1430	1.3187	2.2207
H2	3.1871		2.1353	2.5477	3.1664	4.1999	2.5523	2.1300	1.0077
C3	2.2658	2.1353		1.0791	1.3751	2.2107	3.2497	2.2174	1.3817
H4	3.3280	2.5477	1.0791		2.2530	2.7751	4.2277	3.2439	2.1576
C5	1.3804	3.1664	1.3751	2.2530		1.0810	3.2038	2.1489	2.1879
H6	2.1518	4.1999	2.2107	2.7751	1.0810		4.1923	3.1755	3.2458
H7	2.1430	2.5523	3.2497	4.2277	3.2038	4.1923		1.0814	2.1522
C8	1.3187	2.1300	2.2174	3.2439	2.1489	3.1755	1.0814		1.3694
N9	2.2207	1.0077	1.3817	2.1576	2.1879	3.2458	2.1522	1.3694

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	69.931	N1	C2	H7	42.057
N1	C3	C5	34.762	N1	C3	H8	34.191
C2	N1	C3	42.006	C2	N1	H6	101.997
C2	N4	C5	82.289	C3	N1	H6	59.990
C3	C5	N4	20.535	C3	C5	H9	37.578
N4	C2	H7	111.988	N4	C5	H9	58.113
C5	C3	H8	68.953

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

using model chemistry: B97D3/cc-pVTZ

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	-0.195
2	H	0.142
3	C	-0.129
4	H	0.103
5	C	-0.088
6	H	0.100
7	H	0.102
8	C	-0.034
9	N	-0.001

	x	y	z	Total
	1.072	3.457	0.000	3.619
CHELPG
AIM
ESP

	x	y	z
x	8.105	-0.142	0.000
y	-0.142	7.718	0.000
z	0.000	0.000	4.058

<r²>	80.182
(<r²>)^1/2	8.954

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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