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	hartrees
Energy at 0K	-264.297608
Energy at 298.15K	-264.303526
Nuclear repulsion energy	210.481603

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3229	3091	8.19
2	A₁	3184	3047	15.95
3	A₁	3171	3035	16.30
4	A₁	1645	1574	51.97
5	A₁	1454	1392	56.09
6	A₁	1175	1125	1.38
7	A₁	1091	1044	0.95
8	A₁	1020	976	5.31
9	A₁	690	661	3.64
10	A₂	1016	972	0.00
11	A₂	405	388	0.00
12	B₁	1043	999	0.00
13	B₁	999	956	0.10
14	B₁	835	799	4.39
15	B₁	744	712	40.68
16	B₁	348	333	2.97
17	B₂	3175	3038	23.02
18	B₂	1645	1574	86.76
19	B₂	1510	1445	7.80
20	B₂	1397	1337	0.23
21	B₂	1279	1224	3.00
22	B₂	1238	1185	8.21
23	B₂	1104	1057	2.47
24	B₂	624	597	12.43

Atom	y (Å)	z (Å)
C1	0.000	1.344
C2	0.000	-1.298
C3	1.175	0.616
C4	-1.175	0.616
N5	1.187	-0.709
N6	-1.187	-0.709
H7	0.000	2.423
H8	0.000	-2.381
H9	2.139	1.110
H10	-2.139	1.110

	C1	C2	C3	C4	N5	N6	H7	H8	H9	H10
C1		2.6422	1.3817	1.3817	2.3717	2.3717	1.0788	3.7249	2.1514	2.1514
C2	2.6422		2.2465	2.2465	1.3251	1.3251	3.7210	1.0827	3.2211	3.2211
C3	1.3817	2.2465		2.3495	1.3260	2.7085	2.1545	3.2196	1.0831	3.3500
C4	1.3817	2.2465	2.3495		2.7085	1.3260	2.1545	3.2196	3.3500	1.0831
N5	2.3717	1.3251	1.3260	2.7085		2.3741	3.3495	2.0502	2.0535	3.7910
N6	2.3717	1.3251	2.7085	1.3260	2.3741		3.3495	2.0502	3.7910	2.0535
H7	1.0788	3.7210	2.1545	2.1545	3.3495	3.3495		4.8037	2.5092	2.5092
H8	3.7249	1.0827	3.2196	3.2196	2.0502	2.0502	4.8037		4.0943	4.0943
H9	2.1514	3.2211	1.0831	3.3500	2.0535	3.7910	2.5092	4.0943		4.2773
H10	2.1514	3.2211	3.3500	1.0831	3.7910	2.0535	2.5092	4.0943	4.2773

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N5	122.295	C1	C3	H9	121.112
C1	C4	N6	122.295	C1	C4	H10	121.112
C2	N5	C3	115.856	C2	N6	C4	115.856
C3	C1	C4	116.473	C3	C1	H7	121.763
C4	C1	H7	121.763	N5	C2	N6	127.224
N5	C2	H8	116.388	N5	C3	H9	116.593
N6	C2	H8	116.388	N6	C4	H10	116.593

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

using model chemistry: B1B95/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	-0.156
2	C	0.032
3	C	-0.045
4	C	-0.045
5	N	-0.186
6	N	-0.186
7	H	0.154
8	H	0.134
9	H	0.149
10	H	0.149

<r²>	113.315
(<r²>)^1/2	10.645

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

using model chemistry: B1B95/cc-pVTZ

States and conformations

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