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	hartrees
Energy at 0K	-262.733091
Energy at 298.15K	-262.739093
HF Energy	-262.733091
Nuclear repulsion energy	207.725669

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3244	3072	0.55
2	A₁	3209	3039	10.25
3	A₁	3165	2998	3.46
4	A₁	1594	1510	20.04
5	A₁	1443	1367	72.32
6	A₁	1182	1120	7.11
7	A₁	1106	1048	0.18
8	A₁	1002	949	1.90
9	A₁	717	679	5.82
10	A₂	1036	981	0.00
11	A₂	431	409	0.00
12	B₁	1096	1038	0.47
13	B₁	1043	988	0.01
14	B₁	867	821	7.10
15	B₁	773	733	58.20
16	B₁	382	362	4.00
17	B₂	3165	2998	10.39
18	B₂	1603	1518	62.26
19	B₂	1505	1426	11.51
20	B₂	1422	1347	0.45
21	B₂	1262	1195	6.03
22	B₂	1132	1072	0.06
23	B₂	1103	1045	2.73
24	B₂	652	618	12.85

Atom	y (Å)	z (Å)
C1	0.000	1.361
C2	0.000	-1.333
C3	1.189	0.633
C4	-1.189	0.633
N5	1.198	-0.717
N6	-1.198	-0.717
H7	0.000	2.441
H8	0.000	-2.413
H9	2.152	1.127
H10	-2.152	1.127

	C1	C2	C3	C4	N5	N6	H7	H8	H9	H10
C1		2.6931	1.3940	1.3940	2.3987	2.3987	1.0805	3.7733	2.1646	2.1646
C2	2.6931		2.2967	2.2967	1.3471	1.3471	3.7736	1.0802	3.2684	3.2684
C3	1.3940	2.2967		2.3776	1.3499	2.7424	2.1642	3.2691	1.0829	3.3772
C4	1.3940	2.2967	2.3776		2.7424	1.3499	2.1642	3.2691	3.3772	1.0829
N5	2.3987	1.3471	1.3499	2.7424		2.3967	3.3780	2.0762	2.0767	3.8246
N6	2.3987	1.3471	2.7424	1.3499	2.3967		3.3780	2.0762	3.8246	2.0767
H7	1.0805	3.7736	2.1642	2.1642	3.3780	3.3780		4.8538	2.5212	2.5212
H8	3.7733	1.0802	3.2691	3.2691	2.0762	2.0762	4.8538		4.1430	4.1430
H9	2.1646	3.2684	1.0829	3.3772	2.0767	3.8246	2.5212	4.1430		4.3040
H10	2.1646	3.2684	3.3772	1.0829	3.8246	2.0767	2.5212	4.1430	4.3040

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N5	121.889	C1	C3	H9	121.320
C1	C4	N6	121.889	C1	C4	H10	121.320
C2	N5	C3	116.771	C2	N6	C4	116.771
C3	C1	C4	117.032	C3	C1	H7	121.484
C4	C1	H7	121.484	N5	C2	N6	125.648
N5	C2	H8	117.176	N5	C3	H9	116.791
N6	C2	H8	117.176	N6	C4	H10	116.791

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

using model chemistry: M06-2X/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
1	C	-0.291
2	C	0.219
3	C	0.062
4	C	0.062
5	N	-0.513
6	N	-0.513
7	H	0.229
8	H	0.253
9	H	0.246
10	H	0.246

<r²>	116.043
(<r²>)^1/2	10.772

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

using model chemistry: M06-2X/3-21G*

States and conformations

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