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	hartrees
Energy at 0K	-264.308916
Energy at 298.15K	-264.314831
Nuclear repulsion energy	209.763001

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3233	3085	12.19
2	A₁	3201	3055	23.31
3	A₁	3183	3037	15.19
4	A₁	1648	1573	49.61
5	A₁	1457	1390	59.94
6	A₁	1178	1124	0.95
7	A₁	1092	1042	1.36
8	A₁	1026	979	5.39
9	A₁	700	669	3.99
10	A₂	1009	963	0.00
11	A₂	410	391	0.00
12	B₁	1032	985	0.00
13	B₁	990	945	0.04
14	B₁	833	795	5.17
15	B₁	744	710	46.93
16	B₁	353	337	2.98
17	B₂	3186	3041	30.27
18	B₂	1649	1573	88.33
19	B₂	1515	1446	8.92
20	B₂	1405	1341	0.34
21	B₂	1284	1225	3.58
22	B₂	1244	1187	8.48
23	B₂	1108	1057	3.79
24	B₂	635	606	11.06

Atom	y (Å)	z (Å)
C1	0.000	1.349
C2	0.000	-1.301
C3	1.179	0.618
C4	-1.179	0.618
N5	1.192	-0.712
N6	-1.192	-0.712
H7	0.000	2.432
H8	0.000	-2.387
H9	2.147	1.110
H10	-2.147	1.110

	C1	C2	C3	C4	N5	N6	H7	H8	H9	H10
C1		2.6507	1.3870	1.3870	2.3814	2.3814	1.0829	3.7367	2.1607	2.1607
C2	2.6507		2.2523	2.2523	1.3294	1.3294	3.7336	1.0860	3.2289	3.2289
C3	1.3870	2.2523		2.3570	1.3304	2.7181	2.1634	3.2282	1.0867	3.3621
C4	1.3870	2.2523	2.3570		2.7181	1.3304	2.1634	3.2282	3.3621	1.0867
N5	2.3814	1.3294	1.3304	2.7181		2.3836	3.3629	2.0557	2.0577	3.8041
N6	2.3814	1.3294	2.7181	1.3304	2.3836		3.3629	2.0557	3.8041	2.0577
H7	1.0829	3.7336	2.1634	2.1634	3.3629	3.3629		4.8196	2.5219	2.5219
H8	3.7367	1.0860	3.2282	3.2282	2.0557	2.0557	4.8196		4.1040	4.1040
H9	2.1607	3.2289	1.0867	3.3621	2.0577	3.8041	2.5219	4.1040		4.2949
H10	2.1607	3.2289	3.3621	1.0867	3.8041	2.0577	2.5219	4.1040	4.2949

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N5	122.394	C1	C3	H9	121.260
C1	C4	N6	122.394	C1	C4	H10	121.260
C2	N5	C3	115.727	C2	N6	C4	115.727
C3	C1	C4	116.355	C3	C1	H7	121.822
C4	C1	H7	121.822	N5	C2	N6	127.402
N5	C2	H8	116.299	N5	C3	H9	116.346
N6	C2	H8	116.299	N6	C4	H10	116.346

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	-0.322
2	C	0.039
3	C	-0.001
4	C	-0.001
5	N	-0.302
6	N	-0.302
7	H	0.216
8	H	0.223
9	H	0.225
10	H	0.225

<r²>	113.972
(<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)