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	hartrees
Energy at 0K	-264.300441
Energy at 298.15K	-264.306197
Nuclear repulsion energy	207.247148

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3109	3097	16.28
2	A₁	3078	3066	21.98
3	A₁	3062	3050	13.70
4	A₁	1534	1528	28.49
5	A₁	1379	1374	57.58
6	A₁	1121	1116	2.75
7	A₁	1047	1043	1.36
8	A₁	969	965	3.74
9	A₁	676	673	3.49
10	A₂	961	957	0.00
11	A₂	388	387	0.00
12	B₁	983	979	0.01
13	B₁	946	943	0.00
14	B₁	796	793	4.63
15	B₁	720	718	39.02
16	B₁	328	326	3.00
17	B₂	3065	3053	30.09
18	B₂	1534	1528	69.74
19	B₂	1441	1435	5.16
20	B₂	1354	1348	0.27
21	B₂	1207	1202	11.50
22	B₂	1175	1171	0.75
23	B₂	1057	1053	4.13
24	B₂	617	615	10.58

Atom	y (Å)	z (Å)
C1	0.000	1.363
C2	0.000	-1.317
C3	1.192	0.627
C4	-1.192	0.627
N5	1.210	-0.721
N6	-1.210	-0.721
H7	0.000	2.453
H8	0.000	-2.410
H9	2.166	1.126
H10	-2.166	1.126

	C1	C2	C3	C4	N5	N6	H7	H8	H9	H10
C1		2.6804	1.4010	1.4010	2.4100	2.4100	1.0901	3.7734	2.1787	2.1787
C2	2.6804		2.2811	2.2811	1.3484	1.3484	3.7705	1.0930	3.2648	3.2648
C3	1.4010	2.2811		2.3846	1.3489	2.7546	2.1806	3.2633	1.0936	3.3948
C4	1.4010	2.2811	2.3846		2.7546	1.3489	2.1806	3.2633	3.3948	1.0936
N5	2.4100	1.3484	1.3489	2.7546		2.4191	3.3972	2.0774	2.0800	3.8477
N6	2.4100	1.3484	2.7546	1.3489	2.4191		3.3972	2.0774	3.8477	2.0800
H7	1.0901	3.7705	2.1806	2.1806	3.3972	3.3972		4.8635	2.5401	2.5401
H8	3.7734	1.0930	3.2633	3.2633	2.0774	2.0774	4.8635		4.1466	4.1466
H9	2.1787	3.2648	1.0936	3.3948	2.0800	3.8477	2.5401	4.1466		4.3314
H10	2.1787	3.2648	3.3948	1.0936	3.8477	2.0800	2.5401	4.1466	4.3314

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N5	122.409	C1	C3	H9	121.209
C1	C4	N6	122.409	C1	C4	H10	121.209
C2	N5	C3	115.495	C2	N6	C4	115.495
C3	C1	C4	116.649	C3	C1	H7	121.676
C4	C1	H7	121.676	N5	C2	N6	127.542
N5	C2	H8	116.229	N5	C3	H9	116.381
N6	C2	H8	116.229	N6	C4	H10	116.381

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

using model chemistry: BLYP/6-311G**

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	-0.169
2	C	0.093
3	C	0.063
4	C	0.063
5	N	-0.246
6	N	-0.246
7	H	0.098
8	H	0.117
9	H	0.114
10	H	0.114

<r²>	116.513
(<r²>)^1/2	10.794

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

using model chemistry: BLYP/6-311G**

States and conformations

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