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	hartrees
Energy at 0K	-264.047181
Energy at 298.15K	-264.053053
HF Energy	-263.773519
Nuclear repulsion energy	208.540867

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3251	3086	8.56
2	A₁	3227	3063	22.61
3	A₁	3208	3045	10.17
4	A₁	1633	1550	33.25
5	A₁	1454	1380	58.54
6	A₁	1173	1113	3.23
7	A₁	1090	1035	1.12
8	A₁	1012	961	4.35
9	A₁	696	661	4.13
10	A₂	1000	949	0.00
11	A₂	409	388	0.00
12	B₁	1015	964	0.03
13	B₁	971	922	0.02
14	B₁	824	783	3.83
15	B₁	737	700	36.02
16	B₁	353	335	3.16
17	B₂	3212	3048	27.46
18	B₂	1633	1550	72.28
19	B₂	1518	1441	9.38
20	B₂	1419	1347	0.24
21	B₂	1285	1220	3.08
22	B₂	1249	1185	6.32
23	B₂	1108	1052	3.14
24	B₂	633	601	11.59

Atom	y (Å)	z (Å)
C1	0.000	1.348
C2	0.000	-1.307
C3	1.191	0.621
C4	-1.191	0.621
N5	1.200	-0.713
N6	-1.200	-0.713
H7	0.000	2.427
H8	0.000	-2.384
H9	2.149	1.119
H10	-2.149	1.119

	C1	C2	C3	C4	N5	N6	H7	H8	H9	H10
C1		2.6546	1.3951	1.3951	2.3846	2.3846	1.0794	3.7320	2.1607	2.1607
C2	2.6546		2.2662	2.2662	1.3389	1.3389	3.7341	1.0774	3.2405	3.2405
C3	1.3951	2.2662		2.3819	1.3341	2.7379	2.1633	3.2328	1.0792	3.3764
C4	1.3951	2.2662	2.3819		2.7379	1.3341	2.1633	3.2328	3.3764	1.0792
N5	2.3846	1.3389	1.3341	2.7379		2.3999	3.3616	2.0575	2.0629	3.8168
N6	2.3846	1.3389	2.7379	1.3341	2.3999		3.3616	2.0575	3.8168	2.0629
H7	1.0794	3.7341	2.1633	2.1633	3.3616	3.3616		4.8114	2.5155	2.5155
H8	3.7320	1.0774	3.2328	3.2328	2.0575	2.0575	4.8114		4.1096	4.1096
H9	2.1607	3.2405	1.0792	3.3764	2.0629	3.8168	2.5155	4.1096		4.2970
H10	2.1607	3.2405	3.3764	1.0792	3.8168	2.0629	2.5155	4.1096	4.2970

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N5	121.772	C1	C3	H9	121.146
C1	C4	N6	121.772	C1	C4	H10	121.146
C2	N5	C3	115.949	C2	N6	C4	115.949
C3	C1	C4	117.228	C3	C1	H7	121.386
C4	C1	H7	121.386	N5	C2	N6	127.330
N5	C2	H8	116.335	N5	C3	H9	117.083
N6	C2	H8	116.335	N6	C4	H10	117.083

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

using model chemistry: B2PLYP/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	-0.202
2	C	0.206
3	C	0.068
4	C	0.068
5	N	-0.437
6	N	-0.437
7	H	0.182
8	H	0.184
9	H	0.184
10	H	0.184

<r²>	115.035
(<r²>)^1/2	10.725

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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