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	hartrees
Energy at 0K	-264.090505
Energy at 298.15K	-264.096259
Nuclear repulsion energy	208.241340

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3123	3102	11.96
2	A₁	3080	3059	15.70
3	A₁	3069	3048	16.76
4	A₁	1559	1548	36.31
5	A₁	1391	1381	52.49
6	A₁	1131	1123	2.09
7	A₁	1055	1048	1.13
8	A₁	977	970	4.03
9	A₁	671	667	3.28
10	A₂	965	958	0.00
11	A₂	383	380	0.00
12	B₁	989	983	0.00
13	B₁	950	943	0.01
14	B₁	797	791	3.10
15	B₁	719	714	38.95
16	B₁	318	316	2.87
17	B₂	3072	3051	24.24
18	B₂	1559	1548	73.05
19	B₂	1445	1435	5.08
20	B₂	1346	1337	0.15
21	B₂	1238	1230	2.70
22	B₂	1201	1193	7.86
23	B₂	1062	1054	3.31
24	B₂	610	606	11.22

Atom	y (Å)	z (Å)
C1	0.000	1.356
C2	0.000	-1.310
C3	1.186	0.623
C4	-1.186	0.623
N5	1.203	-0.718
N6	-1.203	-0.718
H7	0.000	2.446
H8	0.000	-2.404
H9	2.159	1.123
H10	-2.159	1.123

	C1	C2	C3	C4	N5	N6	H7	H8	H9	H10
C1		2.6657	1.3941	1.3941	2.3976	2.3976	1.0900	3.7597	2.1719	2.1719
C2	2.6657		2.2681	2.2681	1.3409	1.3409	3.7558	1.0940	3.2531	3.2531
C3	1.3941	2.2681		2.3723	1.3414	2.7400	2.1746	3.2513	1.0941	3.3826
C4	1.3941	2.2681	2.3723		2.7400	1.3414	2.1746	3.2513	3.3826	1.0941
N5	2.3976	1.3409	1.3414	2.7400		2.4063	3.3849	2.0712	2.0747	3.8336
N6	2.3976	1.3409	2.7400	1.3414	2.4063		3.3849	2.0712	3.8336	2.0747
H7	1.0900	3.7558	2.1746	2.1746	3.3849	3.3849		4.8498	2.5323	2.5323
H8	3.7597	1.0940	3.2513	3.2513	2.0712	2.0712	4.8498		4.1356	4.1356
H9	2.1719	3.2531	1.0941	3.3826	2.0747	3.8336	2.5323	4.1356		4.3188
H10	2.1719	3.2531	3.3826	1.0941	3.8336	2.0747	2.5323	4.1356	4.3188

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N5	122.428	C1	C3	H9	121.112
C1	C4	N6	122.428	C1	C4	H10	121.112
C2	N5	C3	115.467	C2	N6	C4	115.467
C3	C1	C4	116.601	C3	C1	H7	121.700
C4	C1	H7	121.700	N5	C2	N6	127.610
N5	C2	H8	116.195	N5	C3	H9	116.460
N6	C2	H8	116.195	N6	C4	H10	116.460

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

using model chemistry: PBEPBE/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	-0.125
2	C	0.032
3	C	-0.029
4	C	-0.029
5	N	-0.152
6	N	-0.152
7	H	0.114
8	H	0.103
9	H	0.119
10	H	0.119

<r²>	115.506
(<r²>)^1/2	10.747

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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