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	hartrees
Energy at 0K	-226.182333
Energy at 298.15K	-226.188373
HF Energy	-226.182333
Nuclear repulsion energy	163.734634

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3705	3705	82.26
2	A'	3290	3290	0.67
3	A'	3265	3265	2.75
4	A'	3255	3255	1.26
5	A'	1592	1592	15.44
6	A'	1534	1534	19.92
7	A'	1462	1462	16.13
8	A'	1393	1393	7.39
9	A'	1291	1291	0.61
10	A'	1189	1189	5.56
11	A'	1158	1158	3.20
12	A'	1107	1107	26.11
13	A'	1091	1091	36.05
14	A'	953	953	2.31
15	A'	913	913	7.06
16	A"	902	902	4.22
17	A"	848	848	29.53
18	A"	751	751	44.19
19	A"	688	688	5.19
20	A"	654	654	9.11
21	A"	547	547	105.20

Atom	x (Å)	y (Å)
N1	0.000	1.101
C2	-1.086	0.280
C3	1.116	0.299
N4	-0.740	-0.980
C5	0.633	-0.980
H6	-0.010	2.107
H7	-2.096	0.659
H8	2.114	0.700
H9	1.195	-1.900

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3614	1.3742	2.2088	2.1753	1.0061	2.1417	2.1519	3.2302
C2	1.3614		2.2015	1.3066	2.1310	2.1203	1.0790	3.2274	3.1550
C3	1.3742	2.2015		2.2535	1.3669	2.1304	3.2316	1.0761	2.2000
N4	2.2088	1.3066	2.2535		1.3728	3.1723	2.1276	3.3118	2.1426
C5	2.1753	2.1310	1.3669	1.3728		3.1536	3.1834	2.2399	1.0780
H6	1.0061	2.1203	2.1304	3.1723	3.1536		2.5386	2.5483	4.1845
H7	2.1417	1.0790	3.2316	2.1276	3.1834	2.5386		4.2101	4.1691
H8	2.1519	3.2274	1.0761	3.3118	2.2399	2.5483	4.2101		2.7575
H9	3.2302	3.1550	2.2000	2.1426	1.0780	4.1845	4.1691	2.7575

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.753	N1	C2	H7	122.293
N1	C3	C5	105.044	N1	C3	H8	122.381
C2	N1	C3	107.172	C2	N1	H6	126.512
C2	N4	C5	105.349	C3	N1	H6	126.316
C3	C5	N4	110.682	C3	C5	H9	127.877
N4	C2	H7	125.954	N4	C5	H9	121.442
C5	C3	H8	132.576

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

using model chemistry: M06-2X/6-311G**

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	-0.408
2	C	0.180
3	C	-0.001
4	N	-0.342
5	C	-0.091
6	H	0.255
7	H	0.138
8	H	0.140
9	H	0.130

	x	y	z	Total
	1.113	3.615	0.000	3.783
CHELPG
AIM
ESP

	x	y	z
x	7.181	-0.166	0.000
y	-0.166	6.938	0.000
z	0.000	0.000	3.358

<r²>	79.433
(<r²>)^1/2	8.912

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

using model chemistry: M06-2X/6-311G**

States and conformations

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