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	hartrees
Energy at 0K	-264.264881
Energy at 298.15K	-264.270760
Nuclear repulsion energy	206.119081

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3248	3122	7.47
2	A₁	3240	3114	24.10
3	A₁	3209	3084	7.36
4	A₁	1583	1522	20.35
5	A₁	1430	1375	61.24
6	A₁	1151	1106	1.61
7	A₁	1070	1029	0.85
8	A₁	976	938	1.21
9	A₁	686	659	4.57
10	A₂	993	954	0.00
11	A₂	419	402	0.00
12	B₁	1036	996	0.08
13	B₁	983	945	0.24
14	B₁	836	804	21.55
15	B₁	757	727	51.10
16	B₁	360	346	3.85
17	B₂	3213	3089	18.31
18	B₂	1579	1518	61.10
19	B₂	1477	1419	11.24
20	B₂	1403	1348	0.14
21	B₂	1242	1194	7.06
22	B₂	1225	1178	1.31
23	B₂	1081	1039	7.11
24	B₂	632	608	9.14

Atom	y (Å)	z (Å)
C1	0.000	1.373
C2	0.000	-1.339
C3	1.200	0.636
C4	-1.200	0.636
N5	1.210	-0.723
N6	-1.210	-0.723
H7	0.000	2.458
H8	0.000	-2.424
H9	2.171	1.126
H10	-2.171	1.126

	C1	C2	C3	C4	N5	N6	H7	H8	H9	H10
C1		2.7114	1.4080	1.4080	2.4198	2.4198	1.0851	3.7967	2.1847	2.1847
C2	2.7114		2.3112	2.3112	1.3575	1.3575	3.7964	1.0853	3.2845	3.2845
C3	1.4080	2.3112		2.4004	1.3594	2.7670	2.1812	3.2873	1.0871	3.4063
C4	1.4080	2.3112	2.4004		2.7670	1.3594	2.1812	3.2873	3.4063	1.0871
N5	2.4198	1.3575	1.3594	2.7670		2.4196	3.4030	2.0874	2.0840	3.8532
N6	2.4198	1.3575	2.7670	1.3594	2.4196		3.4030	2.0874	3.8532	2.0840
H7	1.0851	3.7964	2.1812	2.1812	3.4030	3.4030		4.8817	2.5465	2.5465
H8	3.7967	1.0853	3.2873	3.2873	2.0874	2.0874	4.8817		4.1613	4.1613
H9	2.1847	3.2845	1.0871	3.4063	2.0840	3.8532	2.5465	4.1613		4.3414
H10	2.1847	3.2845	3.4063	1.0871	3.8532	2.0840	2.5465	4.1613	4.3414

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N5	121.931	C1	C3	H9	121.694
C1	C4	N6	121.931	C1	C4	H10	121.694
C2	N5	C3	116.569	C2	N6	C4	116.569
C3	C1	C4	116.948	C3	C1	H7	121.526
C4	C1	H7	121.526	N5	C2	N6	126.052
N5	C2	H8	116.974	N5	C3	H9	116.375
N6	C2	H8	116.974	N6	C4	H10	116.375

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

using model chemistry: B3LYP/LANL2DZ

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	-0.161
2	C	-0.299
3	C	-0.237
4	C	-0.237
5	N	-0.023
6	N	-0.023
7	H	0.234
8	H	0.250
9	H	0.248
10	H	0.248

<r²>	117.754
(<r²>)^1/2	10.851

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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