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	hartrees
Energy at 0K	-264.130304
Energy at 298.15K	-264.136229
Nuclear repulsion energy	207.469606

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3258	3121	3.45
2	A₁	3252	3114	26.17
3	A₁	3220	3084	4.03
4	A₁	1606	1538	21.80
5	A₁	1443	1382	66.24
6	A₁	1172	1122	3.97
7	A₁	1094	1048	0.36
8	A₁	999	957	2.11
9	A₁	700	670	4.83
10	A₂	1014	971	0.00
11	A₂	418	400	0.00
12	B₁	1044	1000	0.00
13	B₁	999	956	0.05
14	B₁	836	801	8.42
15	B₁	757	725	46.43
16	B₁	358	343	4.70
17	B₂	3225	3089	23.21
18	B₂	1608	1540	58.19
19	B₂	1500	1437	12.18
20	B₂	1413	1354	0.49
21	B₂	1262	1209	7.17
22	B₂	1242	1190	0.98
23	B₂	1101	1054	4.15
24	B₂	639	612	10.68

Atom	y (Å)	z (Å)
C1	0.000	1.362
C2	0.000	-1.330
C3	1.191	0.633
C4	-1.191	0.633
N5	1.202	-0.719
N6	-1.202	-0.719
H7	0.000	2.445
H8	0.000	-2.412
H9	2.159	1.122
H10	-2.159	1.122

	C1	C2	C3	C4	N5	N6	H7	H8	H9	H10
C1		2.6912	1.3963	1.3963	2.4025	2.4025	1.0837	3.7738	2.1727	2.1727
C2	2.6912		2.2952	2.2952	1.3484	1.3484	3.7749	1.0826	3.2667	3.2667
C3	1.3963	2.2952		2.3817	1.3511	2.7479	2.1690	3.2693	1.0850	3.3857
C4	1.3963	2.2952	2.3817		2.7479	1.3511	2.1690	3.2693	3.3857	1.0850
N5	2.4025	1.3484	1.3511	2.7479		2.4040	3.3846	2.0768	2.0743	3.8321
N6	2.4025	1.3484	2.7479	1.3511	2.4040		3.3846	2.0768	3.8321	2.0743
H7	1.0837	3.7749	2.1690	2.1690	3.3846	3.3846		4.8576	2.5328	2.5328
H8	3.7738	1.0826	3.2693	3.2693	2.0768	2.0768	4.8576		4.1413	4.1413
H9	2.1727	3.2667	1.0850	3.3857	2.0743	3.8321	2.5328	4.1413		4.3188
H10	2.1727	3.2667	3.3857	1.0850	3.8321	2.0743	2.5328	4.1413	4.3188

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N5	121.954	C1	C3	H9	121.725
C1	C4	N6	121.954	C1	C4	H10	121.725
C2	N5	C3	116.472	C2	N6	C4	116.472
C3	C1	C4	117.040	C3	C1	H7	121.480
C4	C1	H7	121.480	N5	C2	N6	126.109
N5	C2	H8	116.945	N5	C3	H9	116.322
N6	C2	H8	116.945	N6	C4	H10	116.322

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

using model chemistry: B3PW91/6-31G

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	-0.143
2	C	0.086
3	C	-0.009
4	C	-0.009
5	N	-0.353
6	N	-0.353
7	H	0.188
8	H	0.202
9	H	0.196
10	H	0.196

<r²>	116.207
(<r²>)^1/2	10.780

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

using model chemistry: B3PW91/6-31G

States and conformations

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