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	hartrees
Energy at 0K	-226.266945
Energy at 298.15K	-226.272872
HF Energy	-226.266945
Nuclear repulsion energy	160.889103

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3213	3102	10.41
2	A'	3189	3079	7.88
3	A'	3040	2934	1.61
4	A'	1651	1593	46.26
5	A'	1549	1496	10.76
6	A'	1404	1356	23.66
7	A'	1326	1280	24.33
8	A'	1308	1263	5.29
9	A'	1267	1223	9.42
10	A'	1026	991	64.51
11	A'	988	954	9.08
12	A'	936	904	4.35
13	A'	882	852	0.75
14	A'	881	851	13.93
15	A"	3068	2962	1.01
16	A"	1160	1120	0.22
17	A"	1007	972	14.90
18	A"	964	931	0.40
19	A"	756	729	6.43
20	A"	571	551	22.30
21	A"	369	356	7.05

Atom	x (Å)	y (Å)	z (Å)
N1	-1.195	0.354	0.000
C2	0.000	1.137	0.000
N3	1.113	0.508	0.000
C4	0.732	-0.900	0.000
C5	-0.765	-0.856	0.000
H6	-0.077	2.216	0.000
H7	1.142	-1.410	0.879
H8	1.142	-1.410	-0.879
H9	-1.433	-1.709	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4290	2.3133	2.2995	1.2837	2.1724	3.0569	3.0569	2.0766
C2	1.4290		1.2784	2.1644	2.1346	1.0823	2.9260	2.9260	3.1867
N3	2.3133	1.2784		1.4581	2.3210	2.0823	2.1095	2.1095	3.3763
C4	2.2995	2.1644	1.4581		1.4984	3.2197	1.0954	1.0954	2.3123
C5	1.2837	2.1346	2.3210	1.4984		3.1483	2.1717	2.1717	1.0839
H6	2.1724	1.0823	2.0823	3.2197	3.1483		3.9253	3.9253	4.1532
H7	3.0569	2.9260	2.1095	1.0954	2.1717	3.9253		1.7573	2.7376
H8	3.0569	2.9260	2.1095	1.0954	2.1717	3.9253	1.7573		2.7376
H9	2.0766	3.1867	3.3763	2.3123	1.0839	4.1532	2.7376	2.7376

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.288	N1	C2	H6	119.132
N1	C5	C4	111.253	N1	C5	H9	122.362
C2	N1	C5	103.659	C2	N3	C4	104.354
N3	C2	H6	123.580	N3	C4	C5	103.444
N3	C4	H7	110.608	N3	C4	H8	110.608
C4	C5	H9	126.384	C5	C4	H7	112.788
C5	C4	H8	112.788	H7	C4	H8	106.670

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

using model chemistry: B3LYP/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	-0.126
2	C	-0.082
3	N	-0.095
4	C	-0.265
5	C	-0.033
6	H	0.133
7	H	0.165
8	H	0.165
9	H	0.138

	x	y	z	Total
	0.057	-2.162	0.000	2.163
CHELPG
AIM
ESP

	x	y	z
x	7.008	-0.381	0.000
y	-0.381	7.908	0.000
z	0.000	0.000	4.456

<r²>	81.687
(<r²>)^1/2	9.038

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

using model chemistry: B3LYP/TZVP

States and conformations

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