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	hartrees
Energy at 0K	-264.246927
Energy at 298.15K	-264.252829
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3241	3105	7.47
2	A₁	3202	3067	14.33
3	A₁	3186	3052	14.31
4	A₁	1648	1578	53.40
5	A₁	1447	1386	50.97
6	A₁	1169	1120	0.73
7	A₁	1087	1041	0.84
8	A₁	1019	976	4.71
9	A₁	687	658	3.25
10	A₂	1008	966	0.00
11	A₂	404	387	0.00
12	B₁	1034	991	0.00
13	B₁	985	944	0.00
14	B₁	824	789	4.95
15	B₁	739	708	41.65
16	B₁	345	331	3.33
17	B₂	3189	3055	18.65
18	B₂	1650	1581	86.17
19	B₂	1499	1436	6.21
20	B₂	1384	1326	0.19
21	B₂	1293	1239	0.67
22	B₂	1238	1186	10.38
23	B₂	1098	1052	2.64
24	B₂	623	597	11.37

Atom	y (Å)	z (Å)
C1	0.000	1.350
C2	0.000	-1.304
C3	1.180	0.619
C4	-1.180	0.619
N5	1.193	-0.713
N6	-1.193	-0.713
H7	0.000	2.437
H8	0.000	-2.393
H9	2.151	1.116
H10	-2.151	1.116

	C1	C2	C3	C4	N5	N6	H7	H8	H9	H10
C1		2.6543	1.3886	1.3886	2.3835	2.3835	1.0868	3.7437	2.1638	2.1638
C2	2.6543		2.2564	2.2564	1.3312	1.3312	3.7410	1.0894	3.2379	3.2379
C3	1.3886	2.2564		2.3609	1.3323	2.7217	2.1676	3.2355	1.0905	3.3685
C4	1.3886	2.2564	2.3609		2.7217	1.3323	2.1676	3.2355	3.3685	1.0905
N5	2.3835	1.3312	1.3323	2.7217		2.3858	3.3685	2.0606	2.0650	3.8117
N6	2.3835	1.3312	2.7217	1.3323	2.3858		3.3685	2.0606	3.8117	2.0650
H7	1.0868	3.7410	2.1676	2.1676	3.3685	3.3685		4.8305	2.5244	2.5244
H8	3.7437	1.0894	3.2355	3.2355	2.0606	2.0606	4.8305		4.1163	4.1163
H9	2.1638	3.2379	1.0905	3.3685	2.0650	3.8117	2.5244	4.1163		4.3023
H10	2.1638	3.2379	3.3685	1.0905	3.8117	2.0650	2.5244	4.1163	4.3023

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N5	122.312	C1	C3	H9	121.110
C1	C4	N6	122.312	C1	C4	H10	121.110
C2	N5	C3	115.811	C2	N6	C4	115.811
C3	C1	C4	116.448	C3	C1	H7	121.776
C4	C1	H7	121.776	N5	C2	N6	127.306
N5	C2	H8	116.347	N5	C3	H9	116.578
N6	C2	H8	116.347	N6	C4	H10	116.578

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

using model chemistry: B1B95/aug-cc-pVDZ

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	1.172
2	C	0.510
3	C	0.380
4	C	0.380
5	N	-0.343
6	N	-0.343
7	H	-0.538
8	H	-0.332
9	H	-0.443
10	H	-0.443

<r²>	114.492
(<r²>)^1/2	10.700

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

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

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