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	hartrees
Energy at 0K	-262.593752
Energy at 298.15K	-262.599981
Nuclear repulsion energy	209.006794

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3464	3119	9.00
2	A₁	3451	3108	27.18
3	A₁	3421	3080	4.80
4	A₁	1751	1576	56.09
5	A₁	1552	1398	83.30
6	A₁	1244	1120	1.82
7	A₁	1156	1040	2.07
8	A₁	1072	965	3.09
9	A₁	748	673	6.00
10	A₂	1117	1006	0.00
11	A₂	479	431	0.00
12	B₁	1154	1039	0.35
13	B₁	1097	988	0.49
14	B₁	918	827	15.26
15	B₁	819	737	71.06
16	B₁	432	389	4.44
17	B₂	3428	3086	23.08
18	B₂	1748	1574	98.95
19	B₂	1615	1454	19.01
20	B₂	1510	1359	1.23
21	B₂	1345	1211	11.19
22	B₂	1211	1090	9.41
23	B₂	1175	1058	3.01
24	B₂	690	621	13.98

Atom	y (Å)	z (Å)
C1	0.000	1.358
C2	0.000	-1.329
C3	1.187	0.628
C4	-1.187	0.628
N5	1.184	-0.711
N6	-1.184	-0.711
H7	0.000	2.427
H8	0.000	-2.396
H9	2.144	1.107
H10	-2.144	1.107

	C1	C2	C3	C4	N5	N6	H7	H8	H9	H10
C1		2.6873	1.3939	1.3939	2.3846	2.3846	1.0690	3.7547	2.1589	2.1589
C2	2.6873		2.2886	2.2886	1.3357	1.3357	3.7562	1.0674	3.2448	3.2448
C3	1.3939	2.2886		2.3742	1.3390	2.7234	2.1559	3.2487	1.0701	3.3655
C4	1.3939	2.2886	2.3742		2.7234	1.3390	2.1559	3.2487	3.3655	1.0701
N5	2.3846	1.3357	1.3390	2.7234		2.3688	3.3547	2.0596	2.0556	3.7926
N6	2.3846	1.3357	2.7234	1.3390	2.3688		3.3547	2.0596	3.7926	2.0556
H7	1.0690	3.7562	2.1559	2.1559	3.3547	3.3547		4.8237	2.5183	2.5183
H8	3.7547	1.0674	3.2487	3.2487	2.0596	2.0596	4.8237		4.1070	4.1070
H9	2.1589	3.2448	1.0701	3.3655	2.0556	3.7926	2.5183	4.1070		4.2883
H10	2.1589	3.2448	3.3655	1.0701	3.7926	2.0556	2.5183	4.1070	4.2883

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N5	121.494	C1	C3	H9	121.812
C1	C4	N6	121.494	C1	C4	H10	121.812
C2	N5	C3	117.657	C2	N6	C4	117.657
C3	C1	C4	116.778	C3	C1	H7	121.611
C4	C1	H7	121.611	N5	C2	N6	124.921
N5	C2	H8	117.540	N5	C3	H9	116.695
N6	C2	H8	117.540	N6	C4	H10	116.695

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

using model chemistry: HF/SDD

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	-0.214
2	C	-0.102
3	C	-0.108
4	C	-0.108
5	N	-0.205
6	N	-0.205
7	H	0.225
8	H	0.240
9	H	0.239
10	H	0.239

<r²>	115.704
(<r²>)^1/2	10.757

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

using model chemistry: HF/SDD

States and conformations

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