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	hartrees
Energy at 0K	-264.233747
Energy at 298.15K	-264.239673
Nuclear repulsion energy	207.154157

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3247	3124	6.08
2	A₁	3239	3116	26.43
3	A₁	3208	3086	3.62
4	A₁	1593	1533	19.59
5	A₁	1437	1382	66.56
6	A₁	1167	1122	5.02
7	A₁	1091	1050	0.28
8	A₁	993	955	2.15
9	A₁	700	674	4.54
10	A₂	1010	972	0.00
11	A₂	421	405	0.00
12	B₁	1039	999	0.00
13	B₁	994	956	0.01
14	B₁	834	802	6.45
15	B₁	756	727	40.37
16	B₁	364	350	4.63
17	B₂	3214	3092	24.98
18	B₂	1594	1534	58.31
19	B₂	1499	1442	10.20
20	B₂	1416	1362	0.57
21	B₂	1254	1206	8.47
22	B₂	1221	1174	0.00
23	B₂	1095	1054	3.64
24	B₂	642	617	11.00

Atom	y (Å)	z (Å)
C1	0.000	1.363
C2	0.000	-1.332
C3	1.193	0.634
C4	-1.193	0.634
N5	1.204	-0.720
N6	-1.204	-0.720
H7	0.000	2.447
H8	0.000	-2.415
H9	2.161	1.124
H10	-2.161	1.124

	C1	C2	C3	C4	N5	N6	H7	H8	H9	H10
C1		2.6958	1.3982	1.3982	2.4058	2.4058	1.0837	3.7784	2.1742	2.1742
C2	2.6958		2.3000	2.3000	1.3509	1.3509	3.7795	1.0825	3.2717	3.2717
C3	1.3982	2.3000		2.3858	1.3536	2.7525	2.1703	3.2740	1.0850	3.3895
C4	1.3982	2.3000	2.3858		2.7525	1.3536	2.1703	3.2740	3.3895	1.0850
N5	2.4058	1.3509	1.3536	2.7525		2.4077	3.3877	2.0794	2.0771	3.8367
N6	2.4058	1.3509	2.7525	1.3536	2.4077		3.3877	2.0794	3.8367	2.0771
H7	1.0837	3.7795	2.1703	2.1703	3.3877	3.3877		4.8620	2.5338	2.5338
H8	3.7784	1.0825	3.2740	3.2740	2.0794	2.0794	4.8620		4.1466	4.1466
H9	2.1742	3.2717	1.0850	3.3895	2.0771	3.8367	2.5338	4.1466		4.3219
H10	2.1742	3.2717	3.3895	1.0850	3.8367	2.0771	2.5338	4.1466	4.3219

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N5	121.907	C1	C3	H9	121.712
C1	C4	N6	121.907	C1	C4	H10	121.712
C2	N5	C3	116.518	C2	N6	C4	116.518
C3	C1	C4	117.114	C3	C1	H7	121.443
C4	C1	H7	121.443	N5	C2	N6	126.034
N5	C2	H8	116.983	N5	C3	H9	116.381
N6	C2	H8	116.983	N6	C4	H10	116.381

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

using model chemistry: B3LYP/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	-0.098
2	C	0.096
3	C	0.007
4	C	0.007
5	N	-0.332
6	N	-0.332
7	H	0.153
8	H	0.171
9	H	0.163
10	H	0.163

<r²>	116.603
(<r²>)^1/2	10.798

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

using model chemistry: B3LYP/6-31G

States and conformations

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