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	hartrees
Energy at 0K	-226.214555
Energy at 298.15K	-226.220475
HF Energy	-226.214555
Nuclear repulsion energy	162.999150

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3652	3507	43.01
2	A'	3296	3165	2.76
3	A'	3268	3138	2.13
4	A'	3263	3134	8.35
5	A'	1576	1513	13.11
6	A'	1520	1460	18.84
7	A'	1451	1393	15.87
8	A'	1382	1327	8.27
9	A'	1293	1242	0.50
10	A'	1172	1125	5.45
11	A'	1157	1111	2.31
12	A'	1106	1062	18.14
13	A'	1082	1040	33.93
14	A'	944	906	1.55
15	A'	905	869	8.63
16	A"	856	822	5.40
17	A"	800	768	31.22
18	A"	719	690	22.42
19	A"	683	656	3.24
20	A"	645	620	13.59
21	A"	504	484	98.92

Atom	x (Å)	y (Å)
N1	0.000	1.106
C2	-1.090	0.281
C3	1.121	0.300
N4	-0.743	-0.987
C5	0.636	-0.984
H6	-0.009	2.116
H7	-2.103	0.662
H8	2.121	0.707
H9	1.198	-1.908

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3672	1.3807	2.2211	2.1844	1.0095	2.1494	2.1579	3.2432
C2	1.3672		2.2112	1.3149	2.1398	2.1292	1.0820	3.2391	3.1667
C3	1.3807	2.2112		2.2650	1.3723	2.1388	3.2442	1.0796	2.2088
N4	2.2211	1.3149	2.2650		1.3786	3.1882	2.1376	3.3272	2.1484
C5	2.1844	2.1398	1.3723	1.3786		3.1658	3.1952	2.2503	1.0817
H6	1.0095	2.1292	2.1388	3.1882	3.1658		2.5488	2.5537	4.2005
H7	2.1494	1.0820	3.2442	2.1376	3.1952	2.5488		4.2240	4.1835
H8	2.1579	3.2391	1.0796	3.3272	2.2503	2.5537	4.2240		2.7726
H9	3.2432	3.1667	2.2088	2.1484	1.0817	4.2005	4.1835	2.7726

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.795	N1	C2	H7	122.278
N1	C3	C5	105.021	N1	C3	H8	122.116
C2	N1	C3	107.161	C2	N1	H6	126.578
C2	N4	C5	105.178	C3	N1	H6	126.261
C3	C5	N4	110.845	C3	C5	H9	127.956
N4	C2	H7	125.927	N4	C5	H9	121.200
C5	C3	H8	132.863

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

using model chemistry: B3LYP/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	-0.547
2	C	0.206
3	C	0.018
4	N	-0.422
5	C	-0.031
6	H	0.334
7	H	0.154
8	H	0.152
9	H	0.135

	x	y	z	Total
	1.118	3.544	0.000	3.716
CHELPG	1.097	3.486	0.000	3.654
AIM
ESP	1.095	3.522	0.000	3.688

	x	y	z
x	7.064	-0.198	0.000
y	-0.198	6.803	0.000
z	0.000	0.000	2.588

<r²>	79.729
(<r²>)^1/2	8.929

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

using model chemistry: B3LYP/6-31G*

States and conformations

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