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	hartrees
Energy at 0K	-264.419871
Energy at 298.15K	-264.425792
HF Energy	-264.419871
Nuclear repulsion energy	209.516971

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3197	3093	8.87
2	A₁	3164	3061	13.21
3	A₁	3149	3047	14.17
4	A₁	1609	1556	44.39
5	A₁	1438	1391	59.33
6	A₁	1163	1125	1.60
7	A₁	1083	1048	1.09
8	A₁	1010	977	3.80
9	A₁	696	673	2.80
10	A₂	1009	977	0.00
11	A₂	411	397	0.00
12	B₁	1036	1003	0.00
13	B₁	991	959	0.06
14	B₁	828	801	5.29
15	B₁	741	717	40.53
16	B₁	353	342	3.48
17	B₂	3152	3050	18.21
18	B₂	1608	1555	83.98
19	B₂	1497	1449	5.58
20	B₂	1398	1352	0.34
21	B₂	1252	1211	8.89
22	B₂	1212	1173	4.70
23	B₂	1095	1059	2.80
24	B₂	635	615	11.49

Atom	y (Å)	z (Å)
C1	0.000	1.351
C2	0.000	-1.311
C3	1.181	0.621
C4	-1.181	0.621
N5	1.189	-0.711
N6	-1.189	-0.711
H7	0.000	2.431
H8	0.000	-2.396
H9	2.147	1.116
H10	-2.147	1.116

	C1	C2	C3	C4	N5	N6	H7	H8	H9	H10
C1		2.6623	1.3889	1.3889	2.3806	2.3806	1.0802	3.7470	2.1595	2.1595
C2	2.6623		2.2647	2.2647	1.3314	1.3314	3.7425	1.0847	3.2402	3.2402
C3	1.3889	2.2647		2.3628	1.3324	2.7189	2.1618	3.2398	1.0848	3.3647
C4	1.3889	2.2647	2.3628		2.7189	1.3324	2.1618	3.2398	3.3647	1.0848
N5	2.3806	1.3314	1.3324	2.7189		2.3774	3.3601	2.0616	2.0633	3.8032
N6	2.3806	1.3314	2.7189	1.3324	2.3774		3.3601	2.0616	3.8032	2.0633
H7	1.0802	3.7425	2.1618	2.1618	3.3601	3.3601		4.8272	2.5176	2.5176
H8	3.7470	1.0847	3.2398	3.2398	2.0616	2.0616	4.8272		4.1159	4.1159
H9	2.1595	3.2402	1.0848	3.3647	2.0633	3.8032	2.5176	4.1159		4.2932
H10	2.1595	3.2402	3.3647	1.0848	3.8032	2.0633	2.5176	4.1159	4.2932

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N5	122.036	C1	C3	H9	121.124
C1	C4	N6	122.036	C1	C4	H10	121.124
C2	N5	C3	116.458	C2	N6	C4	116.458
C3	C1	C4	116.558	C3	C1	H7	121.721
C4	C1	H7	121.721	N5	C2	N6	126.454
N5	C2	H8	116.773	N5	C3	H9	116.841
N6	C2	H8	116.773	N6	C4	H10	116.841

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

using model chemistry: B3LYPultrafine/aug-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	-0.123
2	C	-0.457
3	C	-0.278
4	C	-0.278
5	N	-0.381
6	N	-0.381
7	H	0.224
8	H	0.511
9	H	0.581
10	H	0.581

<r²>	114.638
(<r²>)^1/2	10.707

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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