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	hartrees
Energy at 0K	-262.851090
Energy at 298.15K	-262.857038
Nuclear repulsion energy	207.428621

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3232	3110	5.07
2	A₁	3212	3090	20.99
3	A₁	3187	3066	6.62
4	A₁	1561	1501	10.93
5	A₁	1419	1365	70.40
6	A₁	1169	1125	8.61
7	A₁	1092	1050	0.03
8	A₁	980	943	1.56
9	A₁	709	682	4.88
10	A₂	1023	984	0.00
11	A₂	426	410	0.00
12	B₁	1068	1028	0.05
13	B₁	1015	976	0.10
14	B₁	849	817	6.83
15	B₁	768	739	47.58
16	B₁	368	354	3.81
17	B₂	3190	3069	24.88
18	B₂	1563	1503	59.15
19	B₂	1491	1434	6.36
20	B₂	1420	1366	0.68
21	B₂	1251	1203	6.89
22	B₂	1147	1103	0.65
23	B₂	1082	1041	2.43
24	B₂	651	626	11.89

Atom	y (Å)	z (Å)
C1	0.000	1.361
C2	0.000	-1.331
C3	1.190	0.633
C4	-1.190	0.633
N5	1.203	-0.719
N6	-1.203	-0.719
H7	0.000	2.443
H8	0.000	-2.414
H9	2.153	1.132
H10	-2.153	1.132

	C1	C2	C3	C4	N5	N6	H7	H8	H9	H10
C1		2.6924	1.3949	1.3949	2.4033	2.4033	1.0820	3.7750	2.1648	2.1648
C2	2.6924		2.2962	2.2962	1.3498	1.3498	3.7744	1.0826	3.2712	3.2712
C3	1.3949	2.2962		2.3792	1.3522	2.7483	2.1662	3.2707	1.0846	3.3793
C4	1.3949	2.2962	2.3792		2.7483	1.3522	2.1662	3.2707	3.3793	1.0846
N5	2.4033	1.3498	1.3522	2.7483		2.4061	3.3836	2.0782	2.0805	3.8324
N6	2.4033	1.3498	2.7483	1.3522	2.4061		3.3836	2.0782	3.8324	2.0805
H7	1.0820	3.7744	2.1662	2.1662	3.3836	3.3836		4.8570	2.5206	2.5206
H8	3.7750	1.0826	3.2707	3.2707	2.0782	2.0782	4.8570		4.1480	4.1480
H9	2.1648	3.2712	1.0846	3.3793	2.0805	3.8324	2.5206	4.1480		4.3052
H10	2.1648	3.2712	3.3793	1.0846	3.8324	2.0805	2.5206	4.1480	4.3052

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N5	122.048	C1	C3	H9	121.127
C1	C4	N6	122.048	C1	C4	H10	121.127
C2	N5	C3	116.391	C2	N6	C4	116.391
C3	C1	C4	117.044	C3	C1	H7	121.478
C4	C1	H7	121.478	N5	C2	N6	126.077
N5	C2	H8	116.962	N5	C3	H9	116.825
N6	C2	H8	116.962	N6	C4	H10	116.825

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

using model chemistry: B3LYP/3-21G*

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	-0.255
2	C	0.214
3	C	0.072
4	C	0.072
5	N	-0.494
6	N	-0.494
7	H	0.203
8	H	0.233
9	H	0.224
10	H	0.224

<r²>	116.181
(<r²>)^1/2	10.779

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

using model chemistry: B3LYP/3-21G*

States and conformations

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