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	hartrees
Energy at 0K	-264.244950
Energy at 298.15K	-264.250706
Nuclear repulsion energy	207.325605

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3119	3102	14.61
2	A₁	3080	3063	20.32
3	A₁	3068	3051	15.22
4	A₁	1539	1531	28.83
5	A₁	1386	1378	53.68
6	A₁	1125	1119	4.59
7	A₁	1050	1044	1.14
8	A₁	968	962	3.83
9	A₁	672	668	3.31
10	A₂	970	965	0.00
11	A₂	390	388	0.00
12	B₁	986	981	0.02
13	B₁	949	944	0.07
14	B₁	804	800	1.57
15	B₁	724	720	27.56
16	B₁	329	327	2.91
17	B₂	3071	3054	30.22
18	B₂	1535	1527	69.11
19	B₂	1446	1438	5.93
20	B₂	1358	1351	0.28
21	B₂	1214	1208	7.31
22	B₂	1195	1188	2.17
23	B₂	1058	1052	2.77
24	B₂	614	610	11.70

Atom	y (Å)	z (Å)
C1	0.000	1.363
C2	0.000	-1.316
C3	1.191	0.627
C4	-1.191	0.627
N5	1.210	-0.721
N6	-1.210	-0.721
H7	0.000	2.454
H8	0.000	-2.410
H9	2.165	1.127
H10	-2.165	1.127

	C1	C2	C3	C4	N5	N6	H7	H8	H9	H10
C1		2.6782	1.4002	1.4002	2.4097	2.4097	1.0909	3.7729	2.1780	2.1780
C2	2.6782		2.2784	2.2784	1.3476	1.3476	3.7691	1.0947	3.2640	3.2640
C3	1.4002	2.2784		2.3824	1.3482	2.7534	2.1810	3.2622	1.0950	3.3934
C4	1.4002	2.2784	2.3824		2.7534	1.3482	2.1810	3.2622	3.3934	1.0950
N5	2.4097	1.3476	1.3482	2.7534		2.4192	3.3977	2.0773	2.0808	3.8478
N6	2.4097	1.3476	2.7534	1.3482	2.4192		3.3977	2.0773	3.8478	2.0808
H7	1.0909	3.7691	2.1810	2.1810	3.3977	3.3977		4.8638	2.5393	2.5393
H8	3.7729	1.0947	3.2622	3.2622	2.0773	2.0773	4.8638		4.1473	4.1473
H9	2.1780	3.2640	1.0950	3.3934	2.0808	3.8478	2.5393	4.1473		4.3303
H10	2.1780	3.2640	3.3934	1.0950	3.8478	2.0808	2.5393	4.1473	4.3303

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N5	122.495	C1	C3	H9	121.099
C1	C4	N6	122.495	C1	C4	H10	121.099
C2	N5	C3	115.373	C2	N6	C4	115.373
C3	C1	C4	116.576	C3	C1	H7	121.712
C4	C1	H7	121.712	N5	C2	N6	127.687
N5	C2	H8	116.156	N5	C3	H9	116.406
N6	C2	H8	116.156	N6	C4	H10	116.406

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

using model chemistry: BLYP/6-31G(2df,p)

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	-0.090
2	C	0.081
3	C	0.030
4	C	0.030
5	N	-0.219
6	N	-0.219
7	H	0.087
8	H	0.101
9	H	0.099
10	H	0.099

<r²>	116.043
(<r²>)^1/2	10.772

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

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

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