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	hartrees
Energy at 0K	-264.019703
Energy at 298.15K	-264.025422
Nuclear repulsion energy	207.298167

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3144	3108	11.19
2	A₁	3113	3078	15.45
3	A₁	3096	3061	13.38
4	A₁	1567	1549	40.17
5	A₁	1396	1380	48.85
6	A₁	1131	1118	0.92
7	A₁	1051	1039	0.61
8	A₁	979	968	3.09
9	A₁	671	663	3.07
10	A₂	959	948	0.00
11	A₂	381	376	0.00
12	B₁	979	968	0.00
13	B₁	941	930	0.02
14	B₁	790	781	5.98
15	B₁	712	704	41.55
16	B₁	317	313	3.35
17	B₂	3099	3064	20.36
18	B₂	1565	1547	73.79
19	B₂	1447	1430	3.97
20	B₂	1349	1333	0.13
21	B₂	1259	1244	1.88
22	B₂	1206	1193	9.63
23	B₂	1062	1050	4.17
24	B₂	610	603	8.82

Atom	y (Å)	z (Å)
C1	0.000	1.364
C2	0.000	-1.316
C3	1.191	0.626
C4	-1.191	0.626
N5	1.209	-0.721
N6	-1.209	-0.721
H7	0.000	2.457
H8	0.000	-2.412
H9	2.169	1.125
H10	-2.169	1.125

	C1	C2	C3	C4	N5	N6	H7	H8	H9	H10
C1		2.6798	1.4013	1.4013	2.4100	2.4100	1.0935	3.7762	2.1818	2.1818
C2	2.6798		2.2786	2.2786	1.3470	1.3470	3.7733	1.0964	3.2650	3.2650
C3	1.4013	2.2786		2.3830	1.3476	2.7525	2.1846	3.2639	1.0970	3.3969
C4	1.4013	2.2786	2.3830		2.7525	1.3476	2.1846	3.2639	3.3969	1.0970
N5	2.4100	1.3470	1.3476	2.7525		2.4172	3.4006	2.0787	2.0808	3.8489
N6	2.4100	1.3470	2.7525	1.3476	2.4172		3.4006	2.0787	3.8489	2.0808
H7	1.0935	3.7733	2.1846	2.1846	3.4006	3.4006		4.8697	2.5453	2.5453
H8	3.7762	1.0964	3.2639	3.2639	2.0787	2.0787	4.8697		4.1491	4.1491
H9	2.1818	3.2650	1.0970	3.3969	2.0808	3.8489	2.5453	4.1491		4.3373
H10	2.1818	3.2650	3.3969	1.0970	3.8489	2.0808	2.5453	4.1491	4.3373

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N5	122.486	C1	C3	H9	121.210
C1	C4	N6	122.486	C1	C4	H10	121.210
C2	N5	C3	115.474	C2	N6	C4	115.474
C3	C1	C4	116.484	C3	C1	H7	121.758
C4	C1	H7	121.758	N5	C2	N6	127.597
N5	C2	H8	116.202	N5	C3	H9	116.305
N6	C2	H8	116.202	N6	C4	H10	116.305

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

using model chemistry: PBEPBE/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	0.187
2	C	-0.034
3	C	-0.251
4	C	-0.251
5	N	-0.136
6	N	-0.136
7	H	0.157
8	H	0.152
9	H	0.155
10	H	0.155

<r²>	116.718
(<r²>)^1/2	10.804

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

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

States and conformations

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