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	hartrees
Energy at 0K	-264.020169
Energy at 298.15K	-264.025905
Nuclear repulsion energy	207.164368

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3133	3115	10.69
2	A₁	3086	3068	17.32
3	A₁	3076	3058	14.49
4	A₁	1569	1560	37.47
5	A₁	1384	1376	46.82
6	A₁	1128	1121	1.84
7	A₁	1053	1047	1.29
8	A₁	978	973	4.82
9	A₁	669	665	3.77
10	A₂	959	953	0.00
11	A₂	380	378	0.00
12	B₁	983	977	0.00
13	B₁	942	937	0.00
14	B₁	793	788	2.27
15	B₁	718	714	31.11
16	B₁	319	317	2.67
17	B₂	3078	3060	26.13
18	B₂	1570	1561	69.71
19	B₂	1438	1430	5.32
20	B₂	1331	1324	0.13
21	B₂	1264	1257	1.32
22	B₂	1199	1192	7.30
23	B₂	1057	1051	3.58
24	B₂	607	604	10.32

Atom	y (Å)	z (Å)
C1	0.000	1.363
C2	0.000	-1.311
C3	1.191	0.625
C4	-1.191	0.625
N5	1.212	-0.722
N6	-1.212	-0.722
H7	0.000	2.463
H8	0.000	-2.415
H9	2.174	1.129
H10	-2.174	1.129

	C1	C2	C3	C4	N5	N6	H7	H8	H9	H10
C1		2.6745	1.4017	1.4017	2.4121	2.4121	1.0995	3.7785	2.1865	2.1865
C2	2.6745		2.2733	2.2733	1.3473	1.3473	3.7740	1.1040	3.2679	3.2679
C3	1.4017	2.2733		2.3828	1.3474	2.7550	2.1903	3.2653	1.1041	3.4028
C4	1.4017	2.2733	2.3828		2.7550	1.3474	2.1903	3.2653	3.4028	1.1041
N5	2.4121	1.3473	1.3474	2.7550		2.4235	3.4078	2.0819	2.0862	3.8586
N6	2.4121	1.3473	2.7550	1.3474	2.4235		3.4078	2.0819	3.8586	2.0862
H7	1.0995	3.7740	2.1903	2.1903	3.4078	3.4078		4.8781	2.5506	2.5506
H8	3.7785	1.1040	3.2653	3.2653	2.0819	2.0819	4.8781		4.1576	4.1576
H9	2.1865	3.2679	1.1041	3.4028	2.0862	3.8586	2.5506	4.1576		4.3478
H10	2.1865	3.2679	3.4028	1.1041	3.8586	2.0862	2.5506	4.1576	4.3478

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N5	122.651	C1	C3	H9	121.063
C1	C4	N6	122.651	C1	C4	H10	121.063
C2	N5	C3	115.056	C2	N6	C4	115.056
C3	C1	C4	116.424	C3	C1	H7	121.788
C4	C1	H7	121.788	N5	C2	N6	128.161
N5	C2	H8	115.920	N5	C3	H9	116.285
N6	C2	H8	115.920	N6	C4	H10	116.285

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

using model chemistry: PBEPBE/cc-pVDZ

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	-0.043
2	C	0.121
3	C	0.109
4	C	0.109
5	N	-0.174
6	N	-0.174
7	H	-0.006
8	H	0.025
9	H	0.017
10	H	0.017

<r²>	116.279
(<r²>)^1/2	10.783

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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