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	hartrees
Energy at 0K	-262.851090
Energy at 298.15K	-262.857049
Nuclear repulsion energy	207.428621

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3232	3119	5.07
2	A₁	3212	3100	20.99
3	A₁	3187	3075	6.62
4	A₁	1561	1506	10.93
5	A₁	1419	1369	70.40
6	A₁	1169	1128	8.61
7	A₁	1092	1054	0.03
8	A₁	980	946	1.56
9	A₁	709	684	4.88
10	A₂	1023	987	0.00
11	A₂	426	411	0.00
12	B₁	1068	1031	0.05
13	B₁	1015	979	0.10
14	B₁	849	819	6.83
15	B₁	768	741	47.58
16	B₁	368	355	3.81
17	B₂	3190	3078	24.88
18	B₂	1563	1508	59.15
19	B₂	1491	1438	6.36
20	B₂	1420	1370	0.68
21	B₂	1251	1207	6.89
22	B₂	1147	1106	0.65
23	B₂	1082	1044	2.43
24	B₂	651	628	11.89

Atom	y (Å)	z (Å)
C1	0.000	1.361
C2	0.000	-1.331
C3	1.190	0.633
C4	-1.190	0.633
N5	1.203	-0.719
N6	-1.203	-0.719
H7	0.000	2.443
H8	0.000	-2.414
H9	2.153	1.132
H10	-2.153	1.132

	C1	C2	C3	C4	N5	N6	H7	H8	H9	H10
C1		2.6924	1.3949	1.3949	2.4033	2.4033	1.0820	3.7750	2.1648	2.1648
C2	2.6924		2.2962	2.2962	1.3498	1.3498	3.7744	1.0826	3.2712	3.2712
C3	1.3949	2.2962		2.3792	1.3522	2.7483	2.1662	3.2707	1.0846	3.3793
C4	1.3949	2.2962	2.3792		2.7483	1.3522	2.1662	3.2707	3.3793	1.0846
N5	2.4033	1.3498	1.3522	2.7483		2.4061	3.3836	2.0782	2.0805	3.8324
N6	2.4033	1.3498	2.7483	1.3522	2.4061		3.3836	2.0782	3.8324	2.0805
H7	1.0820	3.7744	2.1662	2.1662	3.3836	3.3836		4.8570	2.5206	2.5206
H8	3.7750	1.0826	3.2707	3.2707	2.0782	2.0782	4.8570		4.1480	4.1480
H9	2.1648	3.2712	1.0846	3.3793	2.0805	3.8324	2.5206	4.1480		4.3052
H10	2.1648	3.2712	3.3793	1.0846	3.8324	2.0805	2.5206	4.1480	4.3052

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N5	122.048	C1	C3	H9	121.127
C1	C4	N6	122.048	C1	C4	H10	121.127
C2	N5	C3	116.391	C2	N6	C4	116.391
C3	C1	C4	117.044	C3	C1	H7	121.478
C4	C1	H7	121.478	N5	C2	N6	126.077
N5	C2	H8	116.962	N5	C3	H9	116.825
N6	C2	H8	116.962	N6	C4	H10	116.825

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

using model chemistry: B3LYP/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	-0.255	-0.712
2	C	0.214	0.787
3	C	0.072	0.592
4	C	0.072	0.592
5	N	-0.494	-0.753
6	N	-0.494	-0.753
7	H	0.203	0.231
8	H	0.233	-0.026
9	H	0.224	0.021
10	H	0.224	0.021

<r²>	116.181
(<r²>)^1/2	10.779

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

using model chemistry: B3LYP/3-21G

States and conformations

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