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	hartrees
Energy at 0K	-264.307409
Energy at 298.15K	-264.313316
Nuclear repulsion energy	209.812727

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3206	3083	8.30
2	A₁	3165	3043	14.77
3	A₁	3152	3031	15.49
4	A₁	1625	1563	46.54
5	A₁	1442	1387	57.45
6	A₁	1168	1123	1.50
7	A₁	1086	1044	1.26
8	A₁	1014	975	4.74
9	A₁	693	667	3.49
10	A₂	1008	969	0.00
11	A₂	405	389	0.00
12	B₁	1035	995	0.00
13	B₁	991	953	0.07
14	B₁	830	798	4.35
15	B₁	741	712	41.85
16	B₁	346	333	3.02
17	B₂	3155	3034	21.61
18	B₂	1624	1562	84.54
19	B₂	1499	1441	7.59
20	B₂	1391	1338	0.25
21	B₂	1269	1220	3.43
22	B₂	1231	1184	8.28
23	B₂	1098	1055	2.95
24	B₂	630	606	12.13

Atom	y (Å)	z (Å)
C1	0.000	1.348
C2	0.000	-1.303
C3	1.178	0.619
C4	-1.178	0.619
N5	1.191	-0.712
N6	-1.191	-0.712
H7	0.000	2.430
H8	0.000	-2.388
H9	2.145	1.114
H10	-2.145	1.114

	C1	C2	C3	C4	N5	N6	H7	H8	H9	H10
C1		2.6505	1.3857	1.3857	2.3792	2.3792	1.0820	3.7363	2.1578	2.1578
C2	2.6505		2.2538	2.2538	1.3296	1.3296	3.7325	1.0858	3.2310	3.2310
C3	1.3857	2.2538		2.3566	1.3305	2.7173	2.1607	3.2297	1.0861	3.3600
C4	1.3857	2.2538	2.3566		2.7173	1.3305	2.1607	3.2297	3.3600	1.0861
N5	2.3792	1.3296	1.3305	2.7173		2.3822	3.3598	2.0567	2.0596	3.8029
N6	2.3792	1.3296	2.7173	1.3305	2.3822		3.3598	2.0567	3.8029	2.0596
H7	1.0820	3.7325	2.1607	2.1607	3.3598	3.3598		4.8183	2.5167	2.5167
H8	3.7363	1.0858	3.2297	3.2297	2.0567	2.0567	4.8183		4.1068	4.1068
H9	2.1578	3.2310	1.0861	3.3600	2.0596	3.8029	2.5167	4.1068		4.2901
H10	2.1578	3.2310	3.3600	1.0861	3.8029	2.0596	2.5167	4.1068	4.2901

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N5	122.303	C1	C3	H9	121.135
C1	C4	N6	122.303	C1	C4	H10	121.135
C2	N5	C3	115.835	C2	N6	C4	115.835
C3	C1	C4	116.495	C3	C1	H7	121.752
C4	C1	H7	121.752	N5	C2	N6	127.228
N5	C2	H8	116.386	N5	C3	H9	116.562
N6	C2	H8	116.386	N6	C4	H10	116.562

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

using model chemistry: B3PW91/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	-0.142
2	C	0.062
3	C	-0.014
4	C	-0.014
5	N	-0.191
6	N	-0.191
7	H	0.126
8	H	0.112
9	H	0.127
10	H	0.127

<r²>	113.929
(<r²>)^1/2	10.674

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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