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	hartrees
Energy at 0K	-262.707887
Energy at 298.15K	-262.714081
HF Energy	-262.707887
Nuclear repulsion energy	211.009979

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3393	3068	6.07
2	A₁	3380	3056	21.72
3	A₁	3353	3032	10.57
4	A₁	1790	1618	104.01
5	A₁	1565	1415	81.92
6	A₁	1254	1134	0.45
7	A₁	1158	1047	1.96
8	A₁	1101	995	4.67
9	A₁	749	677	3.68
10	A₂	1126	1019	0.00
11	A₂	458	414	0.00
12	B₁	1154	1044	0.07
13	B₁	1093	989	1.06
14	B₁	904	817	11.14
15	B₁	783	708	60.26
16	B₁	412	373	3.50
17	B₂	3359	3037	24.75
18	B₂	1790	1618	141.65
19	B₂	1631	1475	18.63
20	B₂	1509	1364	1.25
21	B₂	1351	1222	12.64
22	B₂	1212	1096	12.64
23	B₂	1162	1050	2.24
24	B₂	682	617	12.46

Atom	y (Å)	z (Å)
C1	0.000	1.338
C2	0.000	-1.288
C3	1.178	0.611
C4	-1.178	0.611
N5	1.183	-0.706
N6	-1.183	-0.706
H7	0.000	2.411
H8	0.000	-2.357
H9	2.132	1.098
H10	-2.132	1.098

	C1	C2	C3	C4	N5	N6	H7	H8	H9	H10
C1		2.6257	1.3839	1.3839	2.3612	2.3612	1.0727	3.6947	2.1452	2.1452
C2	2.6257		2.2342	2.2342	1.3187	1.3187	3.6985	1.0689	3.1997	3.1997
C3	1.3839	2.2342		2.3551	1.3164	2.7029	2.1508	3.1927	1.0715	3.3450
C4	1.3839	2.2342	2.3551		2.7029	1.3164	2.1508	3.1927	3.3450	1.0715
N5	2.3612	1.3187	1.3164	2.7029		2.3663	3.3332	2.0314	2.0380	3.7739
N6	2.3612	1.3187	2.7029	1.3164	2.3663		3.3332	2.0314	3.7739	2.0380
H7	1.0727	3.6985	2.1508	2.1508	3.3332	3.3332		4.7674	2.5033	2.5033
H8	3.6947	1.0689	3.1927	3.1927	2.0314	2.0314	4.7674		4.0598	4.0598
H9	2.1452	3.1997	1.0715	3.3450	2.0380	3.7739	2.5033	4.0598		4.2635
H10	2.1452	3.1997	3.3450	1.0715	3.7739	2.0380	2.5033	4.0598	4.2635

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N5	121.935	C1	C3	H9	121.249
C1	C4	N6	121.935	C1	C4	H10	121.249
C2	N5	C3	115.961	C2	N6	C4	115.961
C3	C1	C4	116.618	C3	C1	H7	121.691
C4	C1	H7	121.691	N5	C2	N6	127.589
N5	C2	H8	116.206	N5	C3	H9	116.816
N6	C2	H8	116.206	N6	C4	H10	116.816

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

using model chemistry: HF/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	-0.101
2	C	0.145
3	C	-0.056
4	C	-0.056
5	N	-0.308
6	N	-0.308
7	H	0.191
8	H	0.159
9	H	0.168
10	H	0.168

	x	y	z
x	4.785	0.000	0.000
y	0.000	8.933	0.004
z	0.000	0.004	9.226

<r²>	113.500
(<r²>)^1/2	10.654

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

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

States and conformations

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