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	hartrees
Energy at 0K	-262.743793
Energy at 298.15K	-262.749993
Nuclear repulsion energy	211.311374

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3386	3062	11.66
2	A₁	3371	3049	34.98
3	A₁	3344	3024	12.23
4	A₁	1787	1616	95.27
5	A₁	1562	1413	90.00
6	A₁	1253	1133	1.04
7	A₁	1159	1048	2.69
8	A₁	1100	995	5.52
9	A₁	751	680	3.86
10	A₂	1125	1018	0.00
11	A₂	461	417	0.00
12	B₁	1150	1041	0.02
13	B₁	1092	988	1.22
14	B₁	908	821	6.31
15	B₁	786	711	58.62
16	B₁	415	375	2.99
17	B₂	3349	3029	40.16
18	B₂	1790	1619	139.08
19	B₂	1632	1476	22.89
20	B₂	1513	1368	1.47
21	B₂	1352	1222	12.81
22	B₂	1201	1086	8.23
23	B₂	1143	1034	4.56
24	B₂	684	619	13.17

Atom	y (Å)	z (Å)
C1	0.000	1.345
C2	0.000	-1.295
C3	1.172	0.613
C4	-1.172	0.613
N5	1.179	-0.707
N6	-1.179	-0.707
H7	0.000	2.418
H8	0.000	-2.370
H9	2.132	1.098
H10	-2.132	1.098

	C1	C2	C3	C4	N5	N6	H7	H8	H9	H10
C1		2.6400	1.3817	1.3817	2.3661	2.3661	1.0730	3.7149	2.1466	2.1466
C2	2.6400		2.2388	2.2388	1.3174	1.3174	3.7130	1.0750	3.2052	3.2052
C3	1.3817	2.2388		2.3433	1.3194	2.6953	2.1522	3.2045	1.0763	3.3395
C4	1.3817	2.2388	2.3433		2.6953	1.3194	2.1522	3.2045	3.3395	1.0763
N5	2.3661	1.3174	1.3194	2.6953		2.3573	3.3395	2.0386	2.0411	3.7708
N6	2.3661	1.3174	2.6953	1.3194	2.3573		3.3395	2.0386	3.7708	2.0411
H7	1.0730	3.7130	2.1522	2.1522	3.3395	3.3395		4.7879	2.5079	2.5079
H8	3.7149	1.0750	3.2045	3.2045	2.0386	2.0386	4.7879		4.0710	4.0710
H9	2.1466	3.2052	1.0763	3.3395	2.0411	3.7708	2.5079	4.0710		4.2647
H10	2.1466	3.2052	3.3395	1.0763	3.7708	2.0411	2.5079	4.0710	4.2647

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N5	122.308	C1	C3	H9	121.198
C1	C4	N6	122.308	C1	C4	H10	121.198
C2	N5	C3	116.225	C2	N6	C4	116.225
C3	C1	C4	115.990	C3	C1	H7	122.005
C4	C1	H7	122.005	N5	C2	N6	126.944
N5	C2	H8	116.528	N5	C3	H9	116.493
N6	C2	H8	116.528	N6	C4	H10	116.493

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

using model chemistry: HF/6-311G*

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	CHELPG	ESP
1	C	-0.388	-0.733	-0.837
2	C	0.126	0.887	0.882
3	C	0.059	0.681	0.688
4	C	0.059	0.681	0.688
5	N	-0.394	-0.849	-0.856
6	N	-0.394	-0.849	-0.856
7	H	0.230	0.206	0.255
8	H	0.232	-0.036	-0.017
9	H	0.236	0.006	0.026
10	H	0.236	0.006	0.026

<r²>	112.927
(<r²>)^1/2	10.627

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

using model chemistry: HF/6-311G*

States and conformations

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