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	hartrees
Energy at 0K	-264.269800
Energy at 298.15K	-264.275680
Nuclear repulsion energy	209.858205

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3221	3087	12.63
2	A₁	3185	3053	24.11
3	A₁	3168	3036	16.22
4	A₁	1641	1573	49.67
5	A₁	1450	1390	57.58
6	A₁	1171	1122	1.05
7	A₁	1084	1039	1.05
8	A₁	1019	977	5.56
9	A₁	692	663	4.01
10	A₂	1002	960	0.00
11	A₂	404	387	0.00
12	B₁	1025	982	0.00
13	B₁	984	943	0.02
14	B₁	827	793	5.23
15	B₁	740	709	44.38
16	B₁	346	332	2.93
17	B₂	3171	3039	31.81
18	B₂	1642	1574	85.83
19	B₂	1509	1446	8.19
20	B₂	1398	1340	0.28
21	B₂	1280	1227	3.73
22	B₂	1238	1187	7.59
23	B₂	1103	1057	3.49
24	B₂	625	599	10.94

Atom	y (Å)	z (Å)
C1	0.000	1.348
C2	0.000	-1.300
C3	1.178	0.618
C4	-1.178	0.618
N5	1.192	-0.712
N6	-1.192	-0.712
H7	0.000	2.431
H8	0.000	-2.386
H9	2.146	1.110
H10	-2.146	1.110

	C1	C2	C3	C4	N5	N6	H7	H8	H9	H10
C1		2.6483	1.3862	1.3862	2.3802	2.3802	1.0827	3.7342	2.1596	2.1596
C2	2.6483		2.2505	2.2505	1.3289	1.3289	3.7310	1.0860	3.2276	3.2276
C3	1.3862	2.2505		2.3560	1.3297	2.7173	2.1624	3.2263	1.0866	3.3608
C4	1.3862	2.2505	2.3560		2.7173	1.3297	2.1624	3.2263	3.3608	1.0866
N5	2.3802	1.3289	1.3297	2.7173		2.3835	3.3614	2.0548	2.0573	3.8033
N6	2.3802	1.3289	2.7173	1.3297	2.3835		3.3614	2.0548	3.8033	2.0573
H7	1.0827	3.7310	2.1624	2.1624	3.3614	3.3614		4.8169	2.5202	2.5202
H8	3.7342	1.0860	3.2263	3.2263	2.0548	2.0548	4.8169		4.1026	4.1026
H9	2.1596	3.2276	1.0866	3.3608	2.0573	3.8033	2.5202	4.1026		4.2930
H10	2.1596	3.2276	3.3608	1.0866	3.8033	2.0573	2.5202	4.1026	4.2930

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N5	122.401	C1	C3	H9	121.225
C1	C4	N6	122.401	C1	C4	H10	121.225
C2	N5	C3	115.667	C2	N6	C4	115.667
C3	C1	C4	116.382	C3	C1	H7	121.809
C4	C1	H7	121.809	N5	C2	N6	127.483
N5	C2	H8	116.258	N5	C3	H9	116.374
N6	C2	H8	116.258	N6	C4	H10	116.374

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

using model chemistry: B1B95/6-311G*

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	-0.311
2	C	0.024
3	C	-0.011
4	C	-0.011
5	N	-0.285
6	N	-0.285
7	H	0.214
8	H	0.220
9	H	0.223
10	H	0.223

<r²>	113.875
(<r²>)^1/2	10.671

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

using model chemistry: B1B95/6-311G*

States and conformations

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