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	hartrees
Energy at 0K	-264.166060
Energy at 298.15K	-264.171812
HF Energy	-264.166060
Nuclear repulsion energy	207.536860

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3155	3100	17.70
2	A₁	3129	3075	21.40
3	A₁	3112	3058	14.27
4	A₁	1569	1542	39.87
5	A₁	1404	1380	54.25
6	A₁	1139	1119	1.39
7	A₁	1061	1043	0.54
8	A₁	983	966	3.02
9	A₁	680	668	2.92
10	A₂	965	948	0.00
11	A₂	386	380	0.00
12	B₁	984	967	0.00
13	B₁	945	929	0.00
14	B₁	793	779	5.83
15	B₁	714	702	41.57
16	B₁	323	318	3.41
17	B₂	3115	3061	28.58
18	B₂	1568	1541	76.92
19	B₂	1460	1435	3.89
20	B₂	1366	1342	0.17
21	B₂	1245	1224	4.09
22	B₂	1211	1190	8.80
23	B₂	1069	1050	3.95
24	B₂	620	610	9.14

Atom	y (Å)	z (Å)
C1	0.000	1.362
C2	0.000	-1.316
C3	1.191	0.626
C4	-1.191	0.626
N5	1.206	-0.720
N6	-1.206	-0.720
H7	0.000	2.452
H8	0.000	-2.408
H9	2.165	1.122
H10	-2.165	1.122

	C1	C2	C3	C4	N5	N6	H7	H8	H9	H10
C1		2.6789	1.4004	1.4004	2.4066	2.4066	1.0893	3.7706	2.1779	2.1779
C2	2.6789		2.2790	2.2790	1.3455	1.3455	3.7682	1.0918	3.2609	3.2609
C3	1.4004	2.2790		2.3826	1.3466	2.7497	2.1797	3.2601	1.0924	3.3924
C4	1.4004	2.2790	2.3826		2.7497	1.3466	2.1797	3.2601	3.3924	1.0924
N5	2.4066	1.3455	1.3466	2.7497		2.4122	3.3934	2.0747	2.0769	3.8414
N6	2.4066	1.3455	2.7497	1.3466	2.4122		3.3934	2.0747	3.8414	2.0769
H7	1.0893	3.7682	2.1797	2.1797	3.3934	3.3934		4.8599	2.5403	2.5403
H8	3.7706	1.0918	3.2601	3.2601	2.0747	2.0747	4.8599		4.1413	4.1413
H9	2.1779	3.2609	1.0924	3.3924	2.0769	3.8414	2.5403	4.1413		4.3293
H10	2.1779	3.2609	3.3924	1.0924	3.8414	2.0769	2.5403	4.1413	4.3293

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N5	122.339	C1	C3	H9	121.289
C1	C4	N6	122.339	C1	C4	H10	121.289
C2	N5	C3	115.679	C2	N6	C4	115.679
C3	C1	C4	116.580	C3	C1	H7	121.710
C4	C1	H7	121.710	N5	C2	N6	127.383
N5	C2	H8	116.309	N5	C3	H9	116.372
N6	C2	H8	116.309	N6	C4	H10	116.372

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

using model chemistry: B97D3/6-31+G**

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	0.138
2	C	0.001
3	C	-0.201
4	C	-0.201
5	N	-0.163
6	N	-0.163
7	H	0.150
8	H	0.145
9	H	0.147
10	H	0.147

<r²>	116.417
(<r²>)^1/2	10.790

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

using model chemistry: B97D3/6-31+G**

States and conformations

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