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	hartrees
Energy at 0K	-262.693488
Energy at 298.15K	-262.699679
HF Energy	-262.693488
Nuclear repulsion energy	211.159754

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3411	3065	7.51
2	A₁	3397	3052	32.95
3	A₁	3371	3029	10.12
4	A₁	1801	1618	91.44
5	A₁	1574	1414	86.15
6	A₁	1261	1133	1.72
7	A₁	1164	1046	1.72
8	A₁	1103	991	6.37
9	A₁	752	676	4.43
10	A₂	1131	1017	0.00
11	A₂	461	414	0.00
12	B₁	1156	1039	0.06
13	B₁	1096	984	2.27
14	B₁	911	819	3.89
15	B₁	788	708	54.71
16	B₁	416	374	3.26
17	B₂	3376	3034	37.63
18	B₂	1801	1618	132.18
19	B₂	1642	1475	23.49
20	B₂	1519	1365	1.16
21	B₂	1360	1222	10.92
22	B₂	1213	1090	9.26
23	B₂	1165	1047	2.93
24	B₂	683	614	14.07

Atom	y (Å)	z (Å)
C1	0.000	1.337
C2	0.000	-1.287
C3	1.176	0.610
C4	-1.176	0.610
N5	1.183	-0.705
N6	-1.183	-0.705
H7	0.000	2.408
H8	0.000	-2.355
H9	2.130	1.098
H10	-2.130	1.098

	C1	C2	C3	C4	N5	N6	H7	H8	H9	H10
C1		2.6234	1.3825	1.3825	2.3598	2.3598	1.0717	3.6915	2.1429	2.1429
C2	2.6234		2.2324	2.2324	1.3181	1.3181	3.6951	1.0682	3.1973	3.1973
C3	1.3825	2.2324		2.3529	1.3158	2.7015	2.1486	3.1902	1.0706	3.3418
C4	1.3825	2.2324	2.3529		2.7015	1.3158	2.1486	3.1902	3.3418	1.0706
N5	2.3598	1.3181	1.3158	2.7015		2.3658	3.3308	2.0299	2.0368	3.7716
N6	2.3598	1.3181	2.7015	1.3158	2.3658		3.3308	2.0299	3.7716	2.0368
H7	1.0717	3.6951	2.1486	2.1486	3.3308	3.3308		4.7632	2.5004	2.5004
H8	3.6915	1.0682	3.1902	3.1902	2.0299	2.0299	4.7632		4.0569	4.0569
H9	2.1429	3.1973	1.0706	3.3418	2.0368	3.7716	2.5004	4.0569		4.2592
H10	2.1429	3.1973	3.3418	1.0706	3.7716	2.0368	2.5004	4.0569	4.2592

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N5	121.965	C1	C3	H9	121.222
C1	C4	N6	121.965	C1	C4	H10	121.222
C2	N5	C3	115.894	C2	N6	C4	115.894
C3	C1	C4	116.631	C3	C1	H7	121.685
C4	C1	H7	121.685	N5	C2	N6	127.651
N5	C2	H8	116.175	N5	C3	H9	116.813
N6	C2	H8	116.175	N6	C4	H10	116.813

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

using model chemistry: HF/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	-0.299
2	C	0.260
3	C	0.097
4	C	0.097
5	N	-0.513
6	N	-0.513
7	H	0.223
8	H	0.214
9	H	0.217
10	H	0.217

	z	Total
	2.423	2.423
CHELPG	2.408	2.408
AIM	1.095	1.095
ESP	2.440	2.440

	x	y	z
x	2.956	0.000	0.000
y	0.000	7.998	0.004
z	0.000	0.004	8.480

<r²>	112.924
(<r²>)^1/2	10.627

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

using model chemistry: HF/6-31G*

States and conformations

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