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	hartrees
Energy at 0K	-264.017308
Energy at 298.15K	-264.023046
Nuclear repulsion energy	207.838902

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3135	3103	10.37
2	A₁	3087	3055	15.66
3	A₁	3078	3046	17.16
4	A₁	1563	1547	35.13
5	A₁	1393	1379	48.94
6	A₁	1133	1121	2.97
7	A₁	1054	1043	1.15
8	A₁	976	966	4.62
9	A₁	669	662	3.55
10	A₂	968	958	0.00
11	A₂	383	379	0.00
12	B₁	987	977	0.02
13	B₁	948	939	0.05
14	B₁	802	794	1.48
15	B₁	722	715	30.50
16	B₁	318	315	2.78
17	B₂	3080	3049	25.63
18	B₂	1560	1544	71.21
19	B₂	1446	1431	6.43
20	B₂	1347	1333	0.16
21	B₂	1253	1240	1.30
22	B₂	1207	1195	7.06
23	B₂	1062	1051	3.07
24	B₂	607	601	11.35

Atom	y (Å)	z (Å)
C1	0.000	1.360
C2	0.000	-1.310
C3	1.188	0.624
C4	-1.188	0.624
N5	1.207	-0.720
N6	-1.207	-0.720
H7	0.000	2.452
H8	0.000	-2.407
H9	2.163	1.125
H10	-2.163	1.125

	C1	C2	C3	C4	N5	N6	H7	H8	H9	H10
C1		2.6692	1.3971	1.3971	2.4045	2.4045	1.0923	3.7662	2.1761	2.1761
C2	2.6692		2.2690	2.2690	1.3433	1.3433	3.7615	1.0970	3.2568	3.2568
C3	1.3971	2.2690		2.3752	1.3439	2.7459	2.1801	3.2547	1.0970	3.3883
C4	1.3971	2.2690	2.3752		2.7459	1.3439	2.1801	3.2547	3.3883	1.0970
N5	2.4045	1.3433	1.3439	2.7459		2.4140	3.3938	2.0740	2.0781	3.8423
N6	2.4045	1.3433	2.7459	1.3439	2.4140		3.3938	2.0740	3.8423	2.0781
H7	1.0923	3.7615	2.1801	2.1801	3.3938	3.3938		4.8585	2.5380	2.5380
H8	3.7662	1.0970	3.2547	3.2547	2.0740	2.0740	4.8585		4.1414	4.1414
H9	2.1761	3.2568	1.0970	3.3883	2.0781	3.8423	2.5380	4.1414		4.3269
H10	2.1761	3.2568	3.3883	1.0970	3.8423	2.0781	2.5380	4.1414	4.3269

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N5	122.609	C1	C3	H9	121.035
C1	C4	N6	122.609	C1	C4	H10	121.035
C2	N5	C3	115.208	C2	N6	C4	115.208
C3	C1	C4	116.434	C3	C1	H7	121.783
C4	C1	H7	121.783	N5	C2	N6	127.932
N5	C2	H8	116.034	N5	C3	H9	116.356
N6	C2	H8	116.034	N6	C4	H10	116.356

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	-0.137
2	C	0.081
3	C	0.025
4	C	0.025
5	N	-0.244
6	N	-0.244
7	H	0.118
8	H	0.127
9	H	0.125
10	H	0.125

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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