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	hartrees
Energy at 0K	-264.002983
Energy at 298.15K	-264.008696
HF Energy	-264.002983
Nuclear repulsion energy	207.404990

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3146	3094	11.96
2	A₁	3111	3059	23.60
3	A₁	3096	3045	13.60
4	A₁	1577	1551	33.73
5	A₁	1404	1380	51.20
6	A₁	1137	1118	2.52
7	A₁	1057	1040	0.93
8	A₁	979	963	4.48
9	A₁	674	663	3.74
10	A₂	960	944	0.00
11	A₂	384	378	0.00
12	B₁	977	961	0.02
13	B₁	939	923	0.00
14	B₁	794	780	2.35
15	B₁	717	705	33.35
16	B₁	320	315	2.90
17	B₂	3098	3047	31.68
18	B₂	1574	1548	68.05
19	B₂	1461	1437	6.67
20	B₂	1363	1340	0.14
21	B₂	1264	1243	1.94
22	B₂	1215	1195	7.25
23	B₂	1069	1051	3.31
24	B₂	610	599	9.99

Atom	y (Å)	z (Å)
C1	0.000	1.353
C2	0.000	-1.317
C3	1.197	0.625
C4	-1.197	0.625
N5	1.203	-0.715
N6	-1.203	-0.715
H7	0.000	2.435
H8	0.000	-2.398
H9	2.156	1.128
H10	-2.156	1.128

	C1	C2	C3	C4	N5	N6	H7	H8	H9	H10
C1		2.6693	1.4012	1.4012	2.3919	2.3919	1.0828	3.7508	2.1676	2.1676
C2	2.6693		2.2808	2.2808	1.3453	1.3453	3.7521	1.0815	3.2597	3.2597
C3	1.4012	2.2808		2.3945	1.3393	2.7488	2.1708	3.2512	1.0829	3.3908
C4	1.4012	2.2808	2.3945		2.7488	1.3393	2.1708	3.2512	3.3908	1.0829
N5	2.3919	1.3453	1.3393	2.7488		2.4063	3.3721	2.0692	2.0746	3.8314
N6	2.3919	1.3453	2.7488	1.3393	2.4063		3.3721	2.0692	3.8314	2.0746
H7	1.0828	3.7521	2.1708	2.1708	3.3721	3.3721		4.8336	2.5214	2.5214
H8	3.7508	1.0815	3.2512	3.2512	2.0692	2.0692	4.8336		4.1332	4.1332
H9	2.1676	3.2597	1.0829	3.3908	2.0746	3.8314	2.5214	4.1332		4.3120
H10	2.1676	3.2597	3.3908	1.0829	3.8314	2.0746	2.5214	4.1332	4.3120

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N5	121.555	C1	C3	H9	120.991
C1	C4	N6	121.555	C1	C4	H10	120.991
C2	N5	C3	116.327	C2	N6	C4	116.327
C3	C1	C4	117.396	C3	C1	H7	121.302
C4	C1	H7	121.302	N5	C2	N6	126.840
N5	C2	H8	116.580	N5	C3	H9	117.454
N6	C2	H8	116.580	N6	C4	H10	117.454

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

using model chemistry: PBEPBEultrafine/6-31G*

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	-0.141
2	C	0.133
3	C	0.029
4	C	0.029
5	N	-0.350
6	N	-0.350
7	H	0.157
8	H	0.166
9	H	0.163
10	H	0.163

	x	y	z
x	3.079	0.000	0.000
y	0.000	8.627	0.004
z	0.000	0.004	9.356

<r²>	115.923
(<r²>)^1/2	10.767

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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