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	hartrees
Energy at 0K	-264.327390
Energy at 298.15K	-264.333165
Nuclear repulsion energy	207.756829

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3112	3103	15.49
2	A₁	3080	3070	19.24
3	A₁	3065	3055	14.76
4	A₁	1537	1533	28.83
5	A₁	1384	1380	58.10
6	A₁	1124	1121	3.15
7	A₁	1051	1048	1.16
8	A₁	970	967	3.38
9	A₁	676	674	3.05
10	A₂	966	963	0.00
11	A₂	390	389	0.00
12	B₁	991	988	0.00
13	B₁	952	949	0.01
14	B₁	798	796	3.79
15	B₁	721	719	37.62
16	B₁	329	328	3.00
17	B₂	3068	3058	27.42
18	B₂	1536	1532	70.53
19	B₂	1448	1444	4.40
20	B₂	1360	1356	0.27
21	B₂	1210	1206	11.39
22	B₂	1178	1174	0.91
23	B₂	1060	1057	3.35
24	B₂	618	616	11.46

Atom	y (Å)	z (Å)
C1	0.000	1.359
C2	0.000	-1.316
C3	1.190	0.626
C4	-1.190	0.626
N5	1.206	-0.719
N6	-1.206	-0.719
H7	0.000	2.447
H8	0.000	-2.406
H9	2.160	1.125
H10	-2.160	1.125

	C1	C2	C3	C4	N5	N6	H7	H8	H9	H10
C1		2.6749	1.3972	1.3972	2.4026	2.4026	1.0876	3.7656	2.1730	2.1730
C2	2.6749		2.2776	2.2776	1.3451	1.3451	3.7626	1.0906	3.2594	3.2594
C3	1.3972	2.2776		2.3793	1.3456	2.7472	2.1746	3.2579	1.0911	3.3868
C4	1.3972	2.2776	2.3793		2.7472	1.3456	2.1746	3.2579	3.3868	1.0911
N5	2.4026	1.3451	1.3456	2.7472		2.4110	3.3876	2.0737	2.0765	3.8378
N6	2.4026	1.3451	2.7472	1.3456	2.4110		3.3876	2.0737	3.8378	2.0765
H7	1.0876	3.7626	2.1746	2.1746	3.3876	3.3876		4.8532	2.5327	2.5327
H8	3.7656	1.0906	3.2579	3.2579	2.0737	2.0737	4.8532		4.1397	4.1397
H9	2.1730	3.2594	1.0911	3.3868	2.0765	3.8378	2.5327	4.1397		4.3206
H10	2.1730	3.2594	3.3868	1.0911	3.8378	2.0765	2.5327	4.1397	4.3206

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N5	122.304	C1	C3	H9	121.194
C1	C4	N6	122.304	C1	C4	H10	121.194
C2	N5	C3	115.659	C2	N6	C4	115.659
C3	C1	C4	116.743	C3	C1	H7	121.628
C4	C1	H7	121.628	N5	C2	N6	127.331
N5	C2	H8	116.335	N5	C3	H9	116.502
N6	C2	H8	116.335	N6	C4	H10	116.502

All results from a given calculation for C₄H₄N₂ (1,3-Diazine)

using model chemistry: BLYP/cc-pVTZ

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.098
2	C	0.040
3	C	-0.030
4	C	-0.030
5	N	-0.159
6	N	-0.159
7	H	0.107
8	H	0.102
9	H	0.113
10	H	0.113

<r²>	116.141
(<r²>)^1/2	10.777

All results from a given calculation for C4H4N2 (1,3-Diazine)

using model chemistry: BLYP/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₄N₂ (1,3-Diazine)