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	hartrees
Energy at 0K	-262.784881
Energy at 298.15K	-262.791076
HF Energy	-262.784881
Nuclear repulsion energy	211.671519

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3364	3043	7.41
2	A₁	3338	3020	20.22
3	A₁	3317	3001	12.62
4	A₁	1775	1606	100.70
5	A₁	1558	1410	87.89
6	A₁	1251	1131	1.13
7	A₁	1156	1046	2.43
8	A₁	1094	989	4.63
9	A₁	748	677	2.75
10	A₂	1133	1025	0.00
11	A₂	460	416	0.00
12	B₁	1161	1051	0.02
13	B₁	1102	997	0.68
14	B₁	909	822	8.96
15	B₁	784	710	52.92
16	B₁	412	373	3.22
17	B₂	3322	3005	25.01
18	B₂	1776	1607	138.81
19	B₂	1626	1471	21.86
20	B₂	1509	1365	1.46
21	B₂	1346	1217	13.37
22	B₂	1196	1082	8.04
23	B₂	1136	1027	8.02
24	B₂	682	617	13.26

Atom	y (Å)	z (Å)
C1	0.000	1.342
C2	0.000	-1.294
C3	1.170	0.612
C4	-1.170	0.612
N5	1.176	-0.705
N6	-1.176	-0.705
H7	0.000	2.413
H8	0.000	-2.368
H9	2.128	1.099
H10	-2.128	1.099

	C1	C2	C3	C4	N5	N6	H7	H8	H9	H10
C1		2.6364	1.3789	1.3789	2.3608	2.3608	1.0709	3.7100	2.1416	2.1416
C2	2.6364		2.2367	2.2367	1.3153	1.3153	3.7072	1.0736	3.2024	3.2024
C3	1.3789	2.2367		2.3397	1.3171	2.6902	2.1475	3.2014	1.0746	3.3334
C4	1.3789	2.2367	2.3397		2.6902	1.3171	2.1475	3.2014	3.3334	1.0746
N5	2.3608	1.3153	1.3171	2.6902		2.3518	3.3324	2.0366	2.0398	3.7642
N6	2.3608	1.3153	2.6902	1.3171	2.3518		3.3324	2.0366	3.7642	2.0398
H7	1.0709	3.7072	2.1475	2.1475	3.3324	3.3324		4.7809	2.5007	2.5007
H8	3.7100	1.0736	3.2014	3.2014	2.0366	2.0366	4.7809		4.0679	4.0679
H9	2.1416	3.2024	1.0746	3.3334	2.0398	3.7642	2.5007	4.0679		4.2555
H10	2.1416	3.2024	3.3334	1.0746	3.7642	2.0398	2.5007	4.0679	4.2555

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N5	122.229	C1	C3	H9	121.084
C1	C4	N6	122.229	C1	C4	H10	121.084
C2	N5	C3	116.351	C2	N6	C4	116.351
C3	C1	C4	116.069	C3	C1	H7	121.965
C4	C1	H7	121.965	N5	C2	N6	126.770
N5	C2	H8	116.615	N5	C3	H9	116.687
N6	C2	H8	116.615	N6	C4	H10	116.687

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

using model chemistry: HF/daug-cc-pVTZ

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	-0.419
2	C	-0.963
3	C	0.022
4	C	0.022
5	N	-1.136
6	N	-1.136
7	H	0.652
8	H	1.399
9	H	0.781
10	H	0.781

<r²>	112.727
(<r²>)^1/2	10.617

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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