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	hartrees
Energy at 0K	-261.206190
Energy at 298.15K	-261.212501
Nuclear repulsion energy	210.199511

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3419	3096	5.27
2	A₁	3413	3090	20.67
3	A₁	3378	3060	3.35
4	A₁	1722	1559	36.12
5	A₁	1548	1402	95.67
6	A₁	1262	1142	9.00
7	A₁	1173	1062	0.44
8	A₁	1079	977	2.78
9	A₁	772	700	6.48
10	A₂	1161	1051	0.00
11	A₂	490	444	0.00
12	B₁	1216	1101	1.36
13	B₁	1145	1037	0.61
14	B₁	949	860	8.96
15	B₁	837	758	68.47
16	B₁	447	405	4.98
17	B₂	3384	3065	25.29
18	B₂	1720	1558	79.68
19	B₂	1627	1474	21.36
20	B₂	1524	1380	1.31
21	B₂	1350	1222	10.26
22	B₂	1176	1065	2.16
23	B₂	1124	1018	1.43
24	B₂	707	640	17.06

Atom	y (Å)	z (Å)
C1	0.000	1.348
C2	0.000	-1.324
C3	1.178	0.625
C4	-1.178	0.625
N5	1.176	-0.707
N6	-1.176	-0.707
H7	0.000	2.417
H8	0.000	-2.391
H9	2.132	1.110
H10	-2.132	1.110

	C1	C2	C3	C4	N5	N6	H7	H8	H9	H10
C1		2.6727	1.3819	1.3819	2.3679	2.3679	1.0689	3.7398	2.1448	2.1448
C2	2.6727		2.2778	2.2778	1.3287	1.3287	3.7416	1.0670	3.2359	3.2359
C3	1.3819	2.2778		2.3554	1.3320	2.7048	2.1443	3.2385	1.0701	3.3446
C4	1.3819	2.2778	2.3554		2.7048	1.3320	2.1443	3.2385	3.3446	1.0701
N5	2.3679	1.3287	1.3320	2.7048		2.3529	3.3381	2.0548	2.0527	3.7741
N6	2.3679	1.3287	2.7048	1.3320	2.3529		3.3381	2.0548	3.7741	2.0527
H7	1.0689	3.7416	2.1443	2.1443	3.3381	3.3381		4.8087	2.5003	2.5003
H8	3.7398	1.0670	3.2385	3.2385	2.0548	2.0548	4.8087		4.0995	4.0995
H9	2.1448	3.2359	1.0701	3.3446	2.0527	3.7741	2.5003	4.0995		4.2631
H10	2.1448	3.2359	3.3446	1.0701	3.7741	2.0527	2.5003	4.0995	4.2631

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N5	121.494	C1	C3	H9	121.503
C1	C4	N6	121.494	C1	C4	H10	121.503
C2	N5	C3	117.757	C2	N6	C4	117.757
C3	C1	C4	116.904	C3	C1	H7	121.548
C4	C1	H7	121.548	N5	C2	N6	124.594
N5	C2	H8	117.703	N5	C3	H9	117.004
N6	C2	H8	117.703	N6	C4	H10	117.004

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

using model chemistry: HF/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	CHELPG	ESP
1	C	-0.388	-0.756	-0.861
2	C	0.340	0.942	0.958
3	C	0.139	0.701	0.726
4	C	0.139	0.701	0.726
5	N	-0.652	-0.884	-0.903
6	N	-0.652	-0.884	-0.903
7	H	0.259	0.223	0.265
8	H	0.274	-0.049	-0.039
9	H	0.271	0.003	0.016
10	H	0.271	0.003	0.016

	x	y	z	Total
	0.000	0.000	2.511	2.511
CHELPG	0.000	0.000	2.502	2.502
AIM
ESP	0.000	0.000	2.521	2.521

<r²>	114.095
(<r²>)^1/2	10.682

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

using model chemistry: HF/3-21G

States and conformations

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