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	hartrees
Energy at 0K	-264.416094
Energy at 298.15K	-264.422017
Nuclear repulsion energy	209.521490

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3198	3091	9.90
2	A₁	3162	3056	16.14
3	A₁	3148	3042	14.72
4	A₁	1611	1557	42.34
5	A₁	1439	1391	60.58
6	A₁	1164	1125	2.16
7	A₁	1084	1048	1.37
8	A₁	1011	977	4.31
9	A₁	697	673	3.35
10	A₂	1008	974	0.00
11	A₂	411	397	0.00
12	B₁	1035	1001	0.00
13	B₁	992	959	0.07
14	B₁	830	803	4.41
15	B₁	742	718	41.14
16	B₁	354	342	3.10
17	B₂	3151	3045	22.97
18	B₂	1610	1556	83.00
19	B₂	1499	1449	7.09
20	B₂	1398	1352	0.31
21	B₂	1255	1213	8.35
22	B₂	1214	1173	4.12
23	B₂	1097	1060	2.81
24	B₂	636	614	12.36

Atom	y (Å)	z (Å)
C1	0.000	1.350
C2	0.000	-1.307
C3	1.180	0.621
C4	-1.180	0.621
N5	1.192	-0.712
N6	-1.192	-0.712
H7	0.000	2.430
H8	0.000	-2.391
H9	2.146	1.115
H10	-2.146	1.115

	C1	C2	C3	C4	N5	N6	H7	H8	H9	H10
C1		2.6560	1.3874	1.3874	2.3818	2.3818	1.0807	3.7401	2.1584	2.1584
C2	2.6560		2.2598	2.2598	1.3321	1.3321	3.7368	1.0840	3.2354	3.2354
C3	1.3874	2.2598		2.3608	1.3330	2.7215	2.1607	3.2342	1.0845	3.3625
C4	1.3874	2.2598	2.3608		2.7215	1.3330	2.1607	3.2342	3.3625	1.0845
N5	2.3818	1.3321	1.3330	2.7215		2.3846	3.3612	2.0585	2.0612	3.8054
N6	2.3818	1.3321	2.7215	1.3330	2.3846		3.3612	2.0585	3.8054	2.0612
H7	1.0807	3.7368	2.1607	2.1607	3.3612	3.3612		4.8208	2.5166	2.5166
H8	3.7401	1.0840	3.2342	3.2342	2.0585	2.0585	4.8208		4.1101	4.1101
H9	2.1584	3.2354	1.0845	3.3625	2.0612	3.8054	2.5166	4.1101		4.2912
H10	2.1584	3.2354	3.3625	1.0845	3.8054	2.0612	2.5166	4.1101	4.2912

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N5	122.210	C1	C3	H9	121.171
C1	C4	N6	122.210	C1	C4	H10	121.171
C2	N5	C3	115.975	C2	N6	C4	115.975
C3	C1	C4	116.602	C3	C1	H7	121.699
C4	C1	H7	121.699	N5	C2	N6	127.029
N5	C2	H8	116.486	N5	C3	H9	116.619
N6	C2	H8	116.486	N6	C4	H10	116.619

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

using model chemistry: B3LYP/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	ESP
1	C	-0.119	-0.701
2	C	0.040	0.792
3	C	-0.040	0.620
4	C	-0.040	0.620
5	N	-0.175	-0.770
6	N	-0.175	-0.770
7	H	0.129	0.212
8	H	0.118	-0.022
9	H	0.131	0.010
10	H	0.131	0.010

<r²>	114.413
(<r²>)^1/2	10.696

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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