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	hartrees
Energy at 0K	-264.221325
Energy at 298.15K	-264.227195
Nuclear repulsion energy	209.437629

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3241	3095	7.06
2	A₁	3196	3051	19.49
3	A₁	3183	3040	15.10
4	A₁	1649	1574	47.96
5	A₁	1454	1388	53.66
6	A₁	1173	1120	1.66
7	A₁	1086	1037	0.71
8	A₁	1017	971	5.75
9	A₁	689	658	4.24
10	A₂	1005	959	0.00
11	A₂	403	385	0.00
12	B₁	1026	980	0.01
13	B₁	983	938	0.07
14	B₁	826	789	2.82
15	B₁	738	705	35.44
16	B₁	345	330	3.15
17	B₂	3186	3042	27.55
18	B₂	1648	1574	79.99
19	B₂	1509	1441	8.72
20	B₂	1397	1334	0.16
21	B₂	1294	1236	1.61
22	B₂	1245	1189	7.92
23	B₂	1103	1054	2.83
24	B₂	622	594	11.22

Atom	y (Å)	z (Å)
C1	0.000	1.351
C2	0.000	-1.303
C3	1.180	0.619
C4	-1.180	0.619
N5	1.194	-0.714
N6	-1.194	-0.714
H7	0.000	2.435
H8	0.000	-2.390
H9	2.148	1.115
H10	-2.148	1.115

	C1	C2	C3	C4	N5	N6	H7	H8	H9	H10
C1		2.6545	1.3885	1.3885	2.3859	2.3859	1.0831	3.7416	2.1607	2.1607
C2	2.6545		2.2553	2.2553	1.3319	1.3319	3.7375	1.0871	3.2338	3.2338
C3	1.3885	2.2553		2.3594	1.3331	2.7228	2.1650	3.2323	1.0874	3.3641
C4	1.3885	2.2553	2.3594		2.7228	1.3331	2.1650	3.2323	3.3641	1.0874
N5	2.3859	1.3319	1.3331	2.7228		2.3890	3.3674	2.0583	2.0621	3.8097
N6	2.3859	1.3319	2.7228	1.3331	2.3890		3.3674	2.0583	3.8097	2.0621
H7	1.0831	3.7375	2.1650	2.1650	3.3674	3.3674		4.8246	2.5208	2.5208
H8	3.7416	1.0871	3.2323	3.2323	2.0583	2.0583	4.8246		4.1105	4.1105
H9	2.1607	3.2338	1.0874	3.3641	2.0621	3.8097	2.5208	4.1105		4.2954
H10	2.1607	3.2338	3.3641	1.0874	3.8097	2.0621	2.5208	4.1105	4.2954

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N5	122.464	C1	C3	H9	121.065
C1	C4	N6	122.464	C1	C4	H10	121.065
C2	N5	C3	115.618	C2	N6	C4	115.618
C3	C1	C4	116.342	C3	C1	H7	121.829
C4	C1	H7	121.829	N5	C2	N6	127.494
N5	C2	H8	116.253	N5	C3	H9	116.471
N6	C2	H8	116.253	N6	C4	H10	116.471

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

using model chemistry: B1B95/6-31G**

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	-0.130
2	C	0.218
3	C	0.093
4	C	0.093
5	N	-0.406
6	N	-0.406
7	H	0.130
8	H	0.137
9	H	0.135
10	H	0.135

<r²>	114.018
(<r²>)^1/2	10.678

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

using model chemistry: B1B95/6-31G**

States and conformations

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