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	hartrees
Energy at 0K	-262.565290
Energy at 298.15K	-262.571277
HF Energy	-262.565290
Nuclear repulsion energy	207.980302

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3258	3138	3.12
2	A₁	3238	3119	17.97
3	A₁	3212	3094	5.85
4	A₁	1583	1525	15.84
5	A₁	1436	1383	71.18
6	A₁	1181	1138	7.37
7	A₁	1103	1062	0.14
8	A₁	996	959	1.75
9	A₁	713	687	5.44
10	A₂	1034	996	0.00
11	A₂	427	411	0.00
12	B₁	1080	1040	0.06
13	B₁	1027	990	0.12
14	B₁	857	826	8.07
15	B₁	773	745	56.44
16	B₁	367	354	3.92
17	B₂	3215	3097	20.65
18	B₂	1586	1528	60.53
19	B₂	1498	1443	10.69
20	B₂	1420	1368	0.51
21	B₂	1260	1214	6.41
22	B₂	1189	1145	0.21
23	B₂	1096	1056	2.99
24	B₂	652	628	12.16

Atom	y (Å)	z (Å)
C1	0.000	-1.353
C2	0.000	1.322
C3	1.190	-0.626
C4	-1.190	-0.626
N5	1.198	0.714
N6	-1.198	0.714
H7	0.000	-2.434
H8	0.000	2.399
H9	2.147	-1.128
H10	-2.147	-1.128

	C1	C2	C3	C4	N5	N6	H7	H8	H9	H10
C1		2.6752	1.3946	1.3946	2.3889	2.3889	1.0808	3.7521	2.1584	2.1584
C2	2.6752		2.2829	2.2829	1.3434	1.3434	3.7560	1.0769	3.2572	3.2572
C3	1.3946	2.2829		2.3803	1.3399	2.7382	2.1644	3.2508	1.0800	3.3742
C4	1.3946	2.2829	2.3803		2.7382	1.3399	2.1644	3.2508	3.3742	1.0800
N5	2.3889	1.3434	1.3399	2.7382		2.3956	3.3679	2.0675	2.0716	3.8179
N6	2.3889	1.3434	2.7382	1.3399	2.3956		3.3679	2.0675	3.8179	2.0716
H7	1.0808	3.7560	2.1644	2.1644	3.3679	3.3679		4.8329	2.5127	2.5127
H8	3.7521	1.0769	3.2508	3.2508	2.0675	2.0675	4.8329		4.1287	4.1287
H9	2.1584	3.2572	1.0800	3.3742	2.0716	3.8179	2.5127	4.1287		4.2932
H10	2.1584	3.2572	3.3742	1.0800	3.8179	2.0716	2.5127	4.1287	4.2932

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N5	121.744	C1	C3	H9	120.903
C1	C4	N6	121.744	C1	C4	H10	120.903
C2	N5	C3	116.595	C2	N6	C4	116.595
C3	C1	C4	117.163	C3	C1	H7	121.418
C4	C1	H7	121.418	N5	C2	N6	126.158
N5	C2	H8	116.921	N5	C3	H9	117.352
N6	C2	H8	116.921	N6	C4	H10	117.352

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

using model chemistry: HSEh1PBE/3-21G

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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Number	Element	Mulliken
1	C	-0.297
2	C	0.205
3	C	0.055
4	C	0.055
5	N	-0.513
6	N	-0.513
7	H	0.236
8	H	0.262
9	H	0.255
10	H	0.255

<r²>	115.653
(<r²>)^1/2	10.754

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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