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	hartrees
Energy at 0K	-262.856207
Energy at 298.15K	-262.861961
Nuclear repulsion energy	208.913905

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3138	3113	4.34
2	A₁	3083	3058	8.47
3	A₁	3075	3050	16.45
4	A₁	1614	1601	48.69
5	A₁	1404	1393	44.12
6	A₁	1144	1135	0.80
7	A₁	1069	1061	0.96
8	A₁	995	987	6.73
9	A₁	673	668	4.38
10	A₂	959	951	0.00
11	A₂	383	380	0.00
12	B₁	986	978	0.00
13	B₁	948	940	0.00
14	B₁	801	795	1.39
15	B₁	719	714	35.16
16	B₁	312	310	2.71
17	B₂	3077	3053	15.74
18	B₂	1610	1597	75.61
19	B₂	1447	1436	5.43
20	B₂	1340	1330	0.77
21	B₂	1319	1309	0.00
22	B₂	1204	1195	8.42
23	B₂	1057	1049	4.33
24	B₂	608	603	11.30

Atom	y (Å)	z (Å)
C1	0.000	1.352
C2	0.000	-1.304
C3	1.181	0.619
C4	-1.181	0.619
N5	1.196	-0.715
N6	-1.196	-0.715
H7	0.000	2.452
H8	0.000	-2.410
H9	2.165	1.124
H10	-2.165	1.124

	C1	C2	C3	C4	N5	N6	H7	H8	H9	H10
C1		2.6553	1.3903	1.3903	2.3875	2.3875	1.1008	3.7616	2.1774	2.1774
C2	2.6553		2.2565	2.2565	1.3333	1.3333	3.7561	1.1063	3.2531	3.2531
C3	1.3903	2.2565		2.3630	1.3335	2.7260	2.1812	3.2511	1.1061	3.3848
C4	1.3903	2.2565	2.3630		2.7260	1.3335	2.1812	3.2511	3.3848	1.1061
N5	2.3875	1.3333	1.3335	2.7260		2.3923	3.3854	2.0748	2.0785	3.8316
N6	2.3875	1.3333	2.7260	1.3335	2.3923		3.3854	2.0748	3.8316	2.0785
H7	1.1008	3.7561	2.1812	2.1812	3.3854	3.3854		4.8624	2.5404	2.5404
H8	3.7616	1.1063	3.2511	3.2511	2.0748	2.0748	4.8624		4.1447	4.1447
H9	2.1774	3.2531	1.1061	3.3848	2.0785	3.8316	2.5404	4.1447		4.3309
H10	2.1774	3.2531	3.3848	1.1061	3.8316	2.0785	2.5404	4.1447	4.3309

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N5	122.439	C1	C3	H9	121.015
C1	C4	N6	122.439	C1	C4	H10	121.015
C2	N5	C3	115.588	C2	N6	C4	115.588
C3	C1	C4	116.383	C3	C1	H7	121.808
C4	C1	H7	121.808	N5	C2	N6	127.564
N5	C2	H8	116.218	N5	C3	H9	116.547
N6	C2	H8	116.218	N6	C4	H10	116.547

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

using model chemistry: SVWN/cc-pVDZ

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	-0.058
2	C	0.028
3	C	0.031
4	C	0.031
5	N	-0.117
6	N	-0.117
7	H	0.034
8	H	0.061
9	H	0.053
10	H	0.053

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: SVWN/cc-pVDZ

States and conformations

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