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	hartrees
Energy at 0K	-264.317071
Energy at 298.15K	-264.322998
Nuclear repulsion energy	209.746317

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3229	3090	7.74
2	A₁	3191	3053	16.70
3	A₁	3177	3039	14.01
4	A₁	1643	1572	50.08
5	A₁	1452	1389	57.93
6	A₁	1175	1124	0.89
7	A₁	1090	1043	1.35
8	A₁	1024	980	5.36
9	A₁	699	668	4.02
10	A₂	1012	968	0.00
11	A₂	408	390	0.00
12	B₁	1037	992	0.00
13	B₁	995	952	0.03
14	B₁	835	798	5.05
15	B₁	745	713	45.45
16	B₁	351	336	3.11
17	B₂	3180	3042	22.47
18	B₂	1643	1572	86.90
19	B₂	1506	1441	8.81
20	B₂	1395	1335	0.26
21	B₂	1280	1224	3.11
22	B₂	1240	1186	9.23
23	B₂	1104	1057	3.78
24	B₂	634	607	11.20

Atom	y (Å)	z (Å)
C1	0.000	1.349
C2	0.000	-1.302
C3	1.179	0.618
C4	-1.179	0.618
N5	1.192	-0.712
N6	-1.192	-0.712
H7	0.000	2.431
H8	0.000	-2.388
H9	2.146	1.112
H10	-2.146	1.112

	C1	C2	C3	C4	N5	N6	H7	H8	H9	H10
C1		2.6513	1.3870	1.3870	2.3811	2.3811	1.0822	3.7371	2.1595	2.1595
C2	2.6513		2.2533	2.2533	1.3297	1.3297	3.7335	1.0858	3.2302	3.2302
C3	1.3870	2.2533		2.3575	1.3307	2.7184	2.1626	3.2290	1.0862	3.3616
C4	1.3870	2.2533	2.3575		2.7184	1.3307	2.1626	3.2290	3.3616	1.0862
N5	2.3811	1.3297	1.3307	2.7184		2.3834	3.3620	2.0561	2.0588	3.8040
N6	2.3811	1.3297	2.7184	1.3307	2.3834		3.3620	2.0561	3.8040	2.0588
H7	1.0822	3.7335	2.1626	2.1626	3.3620	3.3620		4.8193	2.5196	2.5196
H8	3.7371	1.0858	3.2290	3.2290	2.0561	2.0561	4.8193		4.1054	4.1054
H9	2.1595	3.2302	1.0862	3.3616	2.0588	3.8040	2.5196	4.1054		4.2929
H10	2.1595	3.2302	3.3616	1.0862	3.8040	2.0588	2.5196	4.1054	4.2929

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N5	122.359	C1	C3	H9	121.180
C1	C4	N6	122.359	C1	C4	H10	121.180
C2	N5	C3	115.776	C2	N6	C4	115.776
C3	C1	C4	116.397	C3	C1	H7	121.801
C4	C1	H7	121.801	N5	C2	N6	127.334
N5	C2	H8	116.333	N5	C3	H9	116.461
N6	C2	H8	116.333	N6	C4	H10	116.461

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

using model chemistry: mPW1PW91/6-311G**

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	-0.235
2	C	0.146
3	C	0.104
4	C	0.104
5	N	-0.316
6	N	-0.316
7	H	0.118
8	H	0.132
9	H	0.132
10	H	0.132

<r²>	113.979
(<r²>)^1/2	10.676

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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