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	hartrees
Energy at 0K	-226.146398
Energy at 298.15K	-226.152250
HF Energy	-226.146398
Nuclear repulsion energy	162.610767

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3591	3539	36.46
2	A'	3225	3178	2.63
3	A'	3197	3151	0.16
4	A'	3194	3148	7.77
5	A'	1513	1491	9.99
6	A'	1459	1438	16.69
7	A'	1388	1368	14.13
8	A'	1324	1305	5.65
9	A'	1253	1235	0.26
10	A'	1139	1122	6.06
11	A'	1121	1105	3.67
12	A'	1069	1054	18.27
13	A'	1051	1035	36.36
14	A'	931	918	2.71
15	A'	896	883	8.78
16	A"	817	805	9.11
17	A"	756	745	48.34
18	A"	689	679	25.90
19	A"	666	656	4.05
20	A"	626	617	13.84
21	A"	493	486	79.21

Atom	x (Å)	y (Å)
N1	-0.743	-0.987
H2	-0.005	2.117
C3	1.124	0.300
H4	2.124	0.709
C5	0.638	-0.987
H6	1.200	-1.912
H7	-2.110	0.664
C8	-1.097	0.283
N9	0.000	1.108

	N1	H2	C3	H4	C5	H6	H7	C8	N9
N1		3.1909	2.2678	3.3309	1.3814	2.1521	2.1435	1.3190	2.2228
H2	3.1909		2.1390	2.5521	3.1703	4.2052	2.5578	2.1340	1.0094
C3	2.2678	2.1390		1.0801	1.3760	2.2132	3.2541	2.2206	1.3838
H4	3.3309	2.5521	1.0801		2.2546	2.7785	4.2337	3.2483	2.1607
C5	1.3814	3.1703	1.3760	2.2546		1.0818	3.2061	2.1506	2.1900
H6	2.1521	4.2052	2.2132	2.7785	1.0818		4.1942	3.1773	3.2492
H7	2.1435	2.5578	3.2541	4.2337	3.2061	4.1942		1.0823	2.1561
C8	1.3190	2.1340	2.2206	3.2483	2.1506	3.1773	1.0823		1.3719
N9	2.2228	1.0094	1.3838	2.1607	2.1900	3.2492	2.1561	1.3719

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	69.890	N1	C2	H7	42.005
N1	C3	C5	34.749	N1	C3	H8	34.159
C2	N1	C3	42.034	C2	N1	H6	102.062
C2	N4	C5	82.280	C3	N1	H6	60.028
C3	C5	N4	20.545	C3	C5	H9	37.605
N4	C2	H7	111.895	N4	C5	H9	58.150
C5	C3	H8	68.908

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

using model chemistry: B97D3/TZVP

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	-0.109
2	H	0.231
3	C	-0.107
4	H	0.104
5	C	-0.115
6	H	0.102
7	H	0.101
8	C	-0.087
9	N	-0.119

	x	y	z	Total
	1.136	3.571	0.000	3.748
CHELPG
AIM
ESP

	x	y	z
x	8.058	-0.067	0.000
y	-0.067	7.736	0.000
z	0.000	0.000	4.262

<r²>	80.451
(<r²>)^1/2	8.969

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

using model chemistry: B97D3/TZVP

States and conformations

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