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	hartrees
Energy at 0K	-264.053417
Energy at 298.15K	-264.059312
HF Energy	-264.053417
Nuclear repulsion energy	209.195282

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3244	3097	6.99
2	A₁	3214	3068	14.34
3	A₁	3196	3051	12.91
4	A₁	1649	1575	54.54
5	A₁	1455	1389	53.17
6	A₁	1175	1122	0.52
7	A₁	1089	1039	0.69
8	A₁	1024	978	4.02
9	A₁	696	665	3.48
10	A₂	1008	962	0.00
11	A₂	405	387	0.00
12	B₁	1031	985	0.00
13	B₁	987	943	0.01
14	B₁	826	789	7.13
15	B₁	737	704	45.37
16	B₁	348	332	3.43
17	B₂	3199	3054	18.20
18	B₂	1646	1572	88.59
19	B₂	1507	1439	6.48
20	B₂	1396	1333	0.21
21	B₂	1298	1239	1.03
22	B₂	1247	1191	11.02
23	B₂	1104	1054	3.61
24	B₂	632	604	9.89

Atom	y (Å)	z (Å)
C1	0.000	1.345
C2	0.000	-1.304
C3	1.188	0.619
C4	-1.188	0.619
N5	1.194	-0.710
N6	-1.194	-0.710
H7	0.000	2.425
H8	0.000	-2.382
H9	2.147	1.116
H10	-2.147	1.116

	C1	C2	C3	C4	N5	N6	H7	H8	H9	H10
C1		2.6486	1.3925	1.3925	2.3768	2.3768	1.0807	3.7271	2.1591	2.1591
C2	2.6486		2.2600	2.2600	1.3335	1.3335	3.7293	1.0785	3.2352	3.2352
C3	1.3925	2.2600		2.3764	1.3289	2.7279	2.1625	3.2276	1.0802	3.3721
C4	1.3925	2.2600	2.3764		2.7279	1.3289	2.1625	3.2276	3.3721	1.0802
N5	2.3768	1.3335	1.3289	2.7279		2.3883	3.3554	2.0547	2.0601	3.8078
N6	2.3768	1.3335	2.7279	1.3289	2.3883		3.3554	2.0547	3.8078	2.0601
H7	1.0807	3.7293	2.1625	2.1625	3.3554	3.3554		4.8078	2.5146	2.5146
H8	3.7271	1.0785	3.2276	3.2276	2.0547	2.0547	4.8078		4.1048	4.1048
H9	2.1591	3.2352	1.0802	3.3721	2.0601	3.8078	2.5146	4.1048		4.2940
H10	2.1591	3.2352	3.3721	1.0802	3.8078	2.0601	2.5146	4.1048	4.2940

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N5	121.687	C1	C3	H9	121.140
C1	C4	N6	121.687	C1	C4	H10	121.140
C2	N5	C3	116.173	C2	N6	C4	116.173
C3	C1	C4	117.140	C3	C1	H7	121.430
C4	C1	H7	121.430	N5	C2	N6	127.141
N5	C2	H8	116.430	N5	C3	H9	117.173
N6	C2	H8	116.430	N6	C4	H10	117.173

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

using model chemistry: HSEh1PBE/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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Number	Element	Mulliken
1	C	0.128
2	C	0.001
3	C	-0.223
4	C	-0.223
5	N	-0.173
6	N	-0.173
7	H	0.173
8	H	0.160
9	H	0.165
10	H	0.165

<r²>	114.846
(<r²>)^1/2	10.717

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

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

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