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	hartrees
Energy at 0K	-262.700342
Energy at 298.15K	-262.706544
Nuclear repulsion energy	211.146512

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3393	3062	7.51
2	A₁	3370	3041	28.65
3	A₁	3348	3022	11.68
4	A₁	1798	1623	91.84
5	A₁	1569	1416	85.71
6	A₁	1258	1136	1.55
7	A₁	1162	1049	1.89
8	A₁	1103	995	6.31
9	A₁	752	678	4.52
10	A₂	1130	1020	0.00
11	A₂	461	416	0.00
12	B₁	1156	1043	0.05
13	B₁	1096	989	1.92
14	B₁	911	822	3.79
15	B₁	788	711	54.40
16	B₁	415	375	3.34
17	B₂	3352	3026	35.59
18	B₂	1799	1623	132.15
19	B₂	1637	1477	23.08
20	B₂	1512	1365	1.11
21	B₂	1355	1223	10.97
22	B₂	1212	1094	9.74
23	B₂	1161	1048	2.64
24	B₂	683	617	14.36

Atom	y (Å)	z (Å)
C1	0.000	1.346
C2	0.000	-1.297
C3	1.172	0.614
C4	-1.172	0.614
N5	1.179	-0.707
N6	-1.179	-0.707
H7	0.000	2.419
H8	0.000	-2.373
H9	2.132	1.101
H10	-2.132	1.101

	C1	C2	C3	C4	N5	N6	H7	H8	H9	H10
C1		2.6430	1.3820	1.3820	2.3675	2.3675	1.0733	3.7184	2.1462	2.1462
C2	2.6430		2.2418	2.2418	1.3187	1.3187	3.7163	1.0755	3.2091	3.2091
C3	1.3820	2.2418		2.3444	1.3209	2.6971	2.1525	3.2082	1.0767	3.3402
C4	1.3820	2.2418	2.3444		2.6971	1.3209	2.1525	3.2082	3.3402	1.0767
N5	2.3675	1.3187	1.3209	2.6971		2.3586	3.3412	2.0408	2.0440	3.7731
N6	2.3675	1.3187	2.6971	1.3209	2.3586		3.3412	2.0408	3.7731	2.0440
H7	1.0733	3.7163	2.1525	2.1525	3.3412	3.3412		4.7917	2.5066	2.5066
H8	3.7184	1.0755	3.2082	3.2082	2.0408	2.0408	4.7917		4.0760	4.0760
H9	2.1462	3.2091	1.0767	3.3402	2.0440	3.7731	2.5066	4.0760		4.2644
H10	2.1462	3.2091	3.3402	1.0767	3.7731	2.0440	2.5066	4.0760	4.2644

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N5	122.291	C1	C3	H9	121.097
C1	C4	N6	122.291	C1	C4	H10	121.097
C2	N5	C3	116.276	C2	N6	C4	116.276
C3	C1	C4	116.032	C3	C1	H7	121.984
C4	C1	H7	121.984	N5	C2	N6	126.833
N5	C2	H8	116.583	N5	C3	H9	116.612
N6	C2	H8	116.583	N6	C4	H10	116.612

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

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

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
1	C	-0.246	-0.710
2	C	0.327	0.882
3	C	0.159	0.675
4	C	0.159	0.675
5	N	-0.531	-0.849
6	N	-0.531	-0.849
7	H	0.169	0.200
8	H	0.163	-0.033
9	H	0.166	0.005
10	H	0.166	0.005

<r²>	112.923
(<r²>)^1/2	10.627

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

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

States and conformations

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