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	hartrees
Energy at 0K	-226.118869
Energy at 298.15K	-226.124701
HF Energy	-226.118869
Nuclear repulsion energy	160.097138

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3153	3108	13.54
2	A'	3133	3088	12.04
3	A'	2988	2945	2.54
4	A'	1589	1566	40.86
5	A'	1488	1467	7.42
6	A'	1365	1346	23.75
7	A'	1289	1270	20.37
8	A'	1273	1255	4.51
9	A'	1226	1209	10.71
10	A'	1002	987	58.03
11	A'	956	942	7.19
12	A'	914	901	6.43
13	A'	864	851	11.99
14	A'	855	843	4.21
15	A"	3019	2976	1.46
16	A"	1129	1112	0.19
17	A"	971	957	14.81
18	A"	927	914	0.34
19	A"	728	717	7.35
20	A"	555	547	19.75
21	A"	355	350	7.31

Atom	x (Å)	y (Å)	z (Å)
N1	-1.202	0.357	0.000
C2	0.000	1.141	0.000
N3	1.122	0.509	0.000
C4	0.733	-0.903	0.000
C5	-0.768	-0.861	0.000
H6	-0.077	2.225	0.000
H7	1.145	-1.416	0.881
H8	1.145	-1.416	-0.881
H9	-1.439	-1.718	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4354	2.3293	2.3095	1.2932	2.1807	3.0705	3.0705	2.0882
C2	1.4354		1.2879	2.1711	2.1443	1.0868	2.9365	2.9365	3.2005
N3	2.3293	1.2879		1.4637	2.3341	2.0938	2.1165	2.1165	3.3935
C4	2.3095	2.1711	1.4637		1.5020	3.2309	1.0997	1.0997	2.3204
C5	1.2932	2.1443	2.3341	1.5020		3.1625	2.1779	2.1779	1.0882
H6	2.1807	1.0868	2.0938	3.2309	3.1625		3.9400	3.9400	4.1714
H7	3.0705	2.9365	2.1165	1.0997	2.1779	3.9400		1.7629	2.7468
H8	3.0705	2.9365	2.1165	1.0997	2.1779	3.9400	1.7629		2.7468
H9	2.0882	3.2005	3.3935	2.3204	1.0882	4.1714	2.7468	2.7468

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.490	N1	C2	H6	119.033
N1	C5	C4	111.206	N1	C5	H9	122.298
C2	N1	C5	103.479	C2	N3	C4	104.011
N3	C2	H6	123.478	N3	C4	C5	103.815
N3	C4	H7	110.514	N3	C4	H8	110.514
C4	C5	H9	126.496	C5	C4	H7	112.754
C5	C4	H8	112.754	H7	C4	H8	106.557

All results from a given calculation for C₃H₄N₂ (4H-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	-0.097
2	C	-0.097
3	N	-0.074
4	C	-0.225
5	C	-0.047
6	H	0.115
7	H	0.153
8	H	0.153
9	H	0.120

	x	y	z	Total
	0.087	-2.120	0.000	2.122
CHELPG
AIM
ESP

	x	y	z
x	7.261	-0.340	0.000
y	-0.340	8.129	0.000
z	0.000	0.000	4.520

<r²>	82.160
(<r²>)^1/2	9.064

All results from a given calculation for C3H4N2 (4H-Imidazole)

using model chemistry: B97D3/TZVP

States and conformations

All results from a given calculation for C₃H₄N₂ (4H-Imidazole)