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	hartrees
Energy at 0K	-264.329486
Energy at 298.15K	-264.335372
Nuclear repulsion energy	208.647832

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3217	3091	9.23
2	A₁	3181	3057	21.41
3	A₁	3166	3042	13.49
4	A₁	1626	1562	41.05
5	A₁	1445	1388	57.33
6	A₁	1167	1121	2.66
7	A₁	1084	1041	1.09
8	A₁	1012	972	5.01
9	A₁	696	669	3.91
10	A₂	1002	963	0.00
11	A₂	409	393	0.00
12	B₁	1022	982	0.01
13	B₁	980	942	0.11
14	B₁	826	794	2.29
15	B₁	739	710	32.58
16	B₁	354	340	3.22
17	B₂	3169	3045	29.39
18	B₂	1623	1560	78.13
19	B₂	1505	1446	8.38
20	B₂	1402	1347	0.23
21	B₂	1269	1219	4.62
22	B₂	1233	1185	5.69
23	B₂	1099	1056	2.69
24	B₂	632	608	11.47

Atom	y (Å)	z (Å)
C1	0.000	1.356
C2	0.000	-1.309
C3	1.184	0.622
C4	-1.184	0.622
N5	1.199	-0.716
N6	-1.199	-0.716
H7	0.000	2.441
H8	0.000	-2.398
H9	2.153	1.119
H10	-2.153	1.119

	C1	C2	C3	C4	N5	N6	H7	H8	H9	H10
C1		2.6655	1.3933	1.3933	2.3944	2.3944	1.0847	3.7538	2.1665	2.1665
C2	2.6655		2.2660	2.2660	1.3377	1.3377	3.7502	1.0882	3.2455	3.2455
C3	1.3933	2.2660		2.3689	1.3388	2.7338	2.1702	3.2439	1.0887	3.3746
C4	1.3933	2.2660	2.3689		2.7338	1.3388	2.1702	3.2439	3.3746	1.0887
N5	2.3944	1.3377	1.3388	2.7338		2.3982	3.3772	2.0651	2.0684	3.8219
N6	2.3944	1.3377	2.7338	1.3388	2.3982		3.3772	2.0651	3.8219	2.0684
H7	1.0847	3.7502	2.1702	2.1702	3.3772	3.3772		4.8385	2.5269	2.5269
H8	3.7538	1.0882	3.2439	3.2439	2.0651	2.0651	4.8385		4.1234	4.1234
H9	2.1665	3.2455	1.0887	3.3746	2.0684	3.8219	2.5269	4.1234		4.3069
H10	2.1665	3.2455	3.3746	1.0887	3.8219	2.0684	2.5269	4.1234	4.3069

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N5	122.406	C1	C3	H9	121.096
C1	C4	N6	122.406	C1	C4	H10	121.096
C2	N5	C3	115.689	C2	N6	C4	115.689
C3	C1	C4	116.443	C3	C1	H7	121.779
C4	C1	H7	121.779	N5	C2	N6	127.368
N5	C2	H8	116.316	N5	C3	H9	116.498
N6	C2	H8	116.316	N6	C4	H10	116.498

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	-0.096
2	C	0.231
3	C	0.109
4	C	0.109
5	N	-0.400
6	N	-0.400
7	H	0.104
8	H	0.116
9	H	0.113
10	H	0.113

<r²>	114.851
(<r²>)^1/2	10.717

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)