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	hartrees
Energy at 0K	-44.715587
Energy at 298.15K	-44.721471
Nuclear repulsion energy	104.093941

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3199	3117	0.47
2	A₁	3193	3111	44.07
3	A₁	3159	3078	5.48
4	A₁	1559	1519	21.62
5	A₁	1409	1373	64.59
6	A₁	1135	1106	2.77
7	A₁	1055	1028	0.57
8	A₁	958	934	1.81
9	A₁	677	659	4.72
10	A₂	993	967	0.00
11	A₂	415	405	0.00
12	B₁	1011	986	0.00
13	B₁	983	958	0.13
14	B₁	825	804	20.12
15	B₁	749	730	37.24
16	B₁	355	346	4.40
17	B₂	3166	3085	28.80
18	B₂	1560	1521	61.94
19	B₂	1468	1430	12.38
20	B₂	1393	1357	0.16
21	B₂	1224	1193	9.02
22	B₂	1194	1163	0.11
23	B₂	1067	1040	5.14
24	B₂	623	608	9.66

Atom	y (Å)	z (Å)
C1	0.000	1.369
C2	0.000	-1.353
C3	1.206	0.630
C4	-1.206	0.630
N5	1.218	-0.736
N6	-1.218	-0.736
H7	0.000	2.454
H8	0.000	-2.438
H9	2.177	1.120
H10	-2.177	1.120

	C1	C2	C3	C4	N5	N6	H7	H8	H9	H10
C1		2.7212	1.4137	1.4137	2.4318	2.4318	1.0859	3.8069	2.1912	2.1912
C2	2.7212		2.3207	2.3207	1.3647	1.3647	3.8070	1.0857	3.2943	3.2943
C3	1.4137	2.3207		2.4112	1.3668	2.7822	2.1865	3.2970	1.0878	3.4179
C4	1.4137	2.3207	2.4112		2.7822	1.3668	2.1865	3.2970	3.4179	1.0878
N5	2.4318	1.3647	1.3668	2.7822		2.4354	3.4153	2.0927	2.0895	3.8691
N6	2.4318	1.3647	2.7822	1.3668	2.4354		3.4153	2.0927	3.8691	2.0895
H7	1.0859	3.8070	2.1865	2.1865	3.4153	3.4153		4.8927	2.5535	2.5535
H8	3.8069	1.0857	3.2970	3.2970	2.0927	2.0927	4.8927		4.1713	4.1713
H9	2.1912	3.2943	1.0878	3.4179	2.0895	3.8691	2.5535	4.1713		4.3540
H10	2.1912	3.2943	3.4179	1.0878	3.8691	2.0895	2.5535	4.1713	4.3540

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N5	121.985	C1	C3	H9	121.777
C1	C4	N6	121.985	C1	C4	H10	121.777
C2	N5	C3	116.335	C2	N6	C4	116.335
C3	C1	C4	117.044	C3	C1	H7	121.478
C4	C1	H7	121.478	N5	C2	N6	126.318
N5	C2	H8	116.841	N5	C3	H9	116.238
N6	C2	H8	116.841	N6	C4	H10	116.238

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

using model chemistry: B3LYP/CEP-121G

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	0.019
2	C	-0.337
3	C	-0.321
4	C	-0.321
5	N	0.136
6	N	0.136
7	H	0.181
8	H	0.176
9	H	0.165
10	H	0.165

<r²>	95.897
(<r²>)^1/2	9.793

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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