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	hartrees
Energy at 0K	-264.270217
Energy at 298.15K	-264.276119
Nuclear repulsion energy	209.268654

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3250	3093	6.87
2	A₁	3220	3065	14.14
3	A₁	3202	3048	12.56
4	A₁	1652	1572	53.76
5	A₁	1458	1388	54.04
6	A₁	1177	1121	0.50
7	A₁	1090	1038	0.72
8	A₁	1025	976	3.99
9	A₁	697	663	3.53
10	A₂	1011	962	0.00
11	A₂	406	387	0.00
12	B₁	1034	984	0.00
13	B₁	990	942	0.01
14	B₁	828	788	7.60
15	B₁	739	703	45.70
16	B₁	350	333	3.48
17	B₂	3206	3051	18.05
18	B₂	1649	1569	88.38
19	B₂	1511	1439	6.78
20	B₂	1401	1333	0.22
21	B₂	1296	1234	1.33
22	B₂	1249	1189	11.00
23	B₂	1106	1053	3.67
24	B₂	633	602	9.96

Atom	y (Å)	z (Å)
C1	0.000	1.353
C2	0.000	-1.306
C3	1.182	0.620
C4	-1.182	0.620
N5	1.194	-0.714
N6	-1.194	-0.714
H7	0.000	2.437
H8	0.000	-2.393
H9	2.150	1.113
H10	-2.150	1.113

	C1	C2	C3	C4	N5	N6	H7	H8	H9	H10
C1		2.6594	1.3904	1.3904	2.3869	2.3869	1.0836	3.7457	2.1637	2.1637
C2	2.6594		2.2598	2.2598	1.3329	1.3329	3.7430	1.0863	3.2368	3.2368
C3	1.3904	2.2598		2.3630	1.3339	2.7243	2.1670	3.2361	1.0870	3.3681
C4	1.3904	2.2598	2.3630		2.7243	1.3339	2.1670	3.2361	3.3681	1.0870
N5	2.3869	1.3329	1.3339	2.7243		2.3878	3.3690	2.0601	2.0620	3.8106
N6	2.3869	1.3329	2.7243	1.3339	2.3878		3.3690	2.0601	3.8106	2.0620
H7	1.0836	3.7430	2.1670	2.1670	3.3690	3.3690		4.8292	2.5250	2.5250
H8	3.7457	1.0863	3.2361	3.2361	2.0601	2.0601	4.8292		4.1125	4.1125
H9	2.1637	3.2368	1.0870	3.3681	2.0620	3.8106	2.5250	4.1125		4.3006
H10	2.1637	3.2368	3.3681	1.0870	3.8106	2.0620	2.5250	4.1125	4.3006

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N5	122.348	C1	C3	H9	121.217
C1	C4	N6	122.348	C1	C4	H10	121.217
C2	N5	C3	115.865	C2	N6	C4	115.865
C3	C1	C4	116.368	C3	C1	H7	121.816
C4	C1	H7	121.816	N5	C2	N6	127.207
N5	C2	H8	116.397	N5	C3	H9	116.435
N6	C2	H8	116.397	N6	C4	H10	116.435

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

using model chemistry: mPW1PW91/6-31+G**

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	0.137
2	C	-0.013
3	C	-0.242
4	C	-0.242
5	N	-0.158
6	N	-0.158
7	H	0.178
8	H	0.163
9	H	0.168
10	H	0.168

<r²>	114.728
(<r²>)^1/2	10.711

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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