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	hartrees
Energy at 0K	-261.766049
Energy at 298.15K	-261.771958
HF Energy	-261.198657
Nuclear repulsion energy	205.525626

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3241	3093	0.53
2	A₁	3234	3087	24.12
3	A₁	3207	3061	1.87
4	A₁	1535	1465	0.27
5	A₁	1385	1322	52.30
6	A₁	1160	1107	12.42
7	A₁	1083	1033	0.26
8	A₁	950	907	0.40
9	A₁	704	672	4.88
10	A₂	1000	955	0.00
11	A₂	421	402	0.00
12	B₁	1021	974	0.02
13	B₁	993	948	0.78
14	B₁	833	795	8.88
15	B₁	760	725	46.04
16	B₁	372	355	4.03
17	B₂	3213	3067	21.43
18	B₂	1542	1472	40.55
19	B₂	1490	1423	6.55
20	B₂	1432	1367	0.48
21	B₂	1249	1192	3.19
22	B₂	1097	1047	0.72
23	B₂	1046	999	1.69
24	B₂	647	618	11.90

Atom	y (Å)	z (Å)
C1	0.000	1.370
C2	0.000	-1.344
C3	1.199	0.643
C4	-1.199	0.643
N5	1.219	-0.727
N6	-1.219	-0.727
H7	0.000	2.455
H8	0.000	-2.427
H9	2.164	1.139
H10	-2.164	1.139

	C1	C2	C3	C4	N5	N6	H7	H8	H9	H10
C1		2.7143	1.4022	1.4022	2.4260	2.4260	1.0847	3.7975	2.1759	2.1759
C2	2.7143		2.3202	2.3202	1.3659	1.3659	3.7990	1.0832	3.2936	3.2936
C3	1.4022	2.3202		2.3972	1.3701	2.7786	2.1729	3.2955	1.0853	3.3987
C4	1.4022	2.3202	2.3972		2.7786	1.3701	2.1729	3.2955	3.3987	1.0853
N5	2.4260	1.3659	1.3701	2.7786		2.4376	3.4078	2.0917	2.0921	3.8633
N6	2.4260	1.3659	2.7786	1.3701	2.4376		3.4078	2.0917	3.8633	2.0921
H7	1.0847	3.7990	2.1729	2.1729	3.4078	3.4078		4.8823	2.5323	2.5323
H8	3.7975	1.0832	3.2955	3.2955	2.0917	2.0917	4.8823		4.1714	4.1714
H9	2.1759	3.2936	1.0853	3.3987	2.0921	3.8633	2.5323	4.1714		4.3273
H10	2.1759	3.2936	3.3987	1.0853	3.8633	2.0921	2.5323	4.1714	4.3273

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N5	122.105	C1	C3	H9	121.506
C1	C4	N6	122.105	C1	C4	H10	121.506
C2	N5	C3	115.995	C2	N6	C4	115.995
C3	C1	C4	117.476	C3	C1	H7	121.262
C4	C1	H7	121.262	N5	C2	N6	126.323
N5	C2	H8	116.838	N5	C3	H9	116.389
N6	C2	H8	116.838	N6	C4	H10	116.389

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

using model chemistry: MP2/3-21G

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	ESP
1	C	-0.266	-0.676
2	C	0.194	0.768
3	C	0.051	0.568
4	C	0.051	0.568
5	N	-0.467	-0.730
6	N	-0.467	-0.730
7	H	0.217	0.225
8	H	0.233	-0.029
9	H	0.227	0.017
10	H	0.227	0.017

<r²>	118.326
(<r²>)^1/2	10.878

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

using model chemistry: MP2/3-21G

States and conformations

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