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	hartrees
Energy at 0K	-264.150007
Energy at 298.15K	-264.155751
HF Energy	-264.150007
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3156	3094	18.45
2	A₁	3124	3062	31.04
3	A₁	3108	3047	15.48
4	A₁	1579	1548	33.40
5	A₁	1411	1383	56.45
6	A₁	1145	1123	3.48
7	A₁	1068	1047	0.76
8	A₁	983	964	4.25
9	A₁	683	669	3.58
10	A₂	965	946	0.00
11	A₂	389	381	0.00
12	B₁	982	962	0.02
13	B₁	943	924	0.02
14	B₁	796	781	1.98
15	B₁	717	703	33.90
16	B₁	326	320	2.99
17	B₂	3111	3050	42.64
18	B₂	1577	1546	71.24
19	B₂	1473	1445	6.88
20	B₂	1379	1352	0.18
21	B₂	1250	1226	4.11
22	B₂	1219	1195	6.26
23	B₂	1075	1054	3.04
24	B₂	620	608	10.42

Atom	y (Å)	z (Å)
C1	0.000	1.362
C2	0.000	-1.312
C3	1.189	0.625
C4	-1.189	0.625
N5	1.208	-0.721
N6	-1.208	-0.721
H7	0.000	2.452
H8	0.000	-2.406
H9	2.163	1.123
H10	-2.163	1.123

	C1	C2	C3	C4	N5	N6	H7	H8	H9	H10
C1		2.6743	1.3992	1.3992	2.4074	2.4074	1.0898	3.7676	2.1765	2.1765
C2	2.6743		2.2733	2.2733	1.3448	1.3448	3.7642	1.0932	3.2572	3.2572
C3	1.3992	2.2733		2.3788	1.3458	2.7489	2.1799	3.2556	1.0937	3.3894
C4	1.3992	2.2733	2.3788		2.7489	1.3458	2.1799	3.2556	3.3894	1.0937
N5	2.4074	1.3448	1.3458	2.7489		2.4152	3.3945	2.0730	2.0764	3.8420
N6	2.4074	1.3448	2.7489	1.3458	2.4152		3.3945	2.0730	3.8420	2.0764
H7	1.0898	3.7642	2.1799	2.1799	3.3945	3.3945		4.8574	2.5389	2.5389
H8	3.7676	1.0932	3.2556	3.2556	2.0730	2.0730	4.8574		4.1387	4.1387
H9	2.1765	3.2572	1.0937	3.3894	2.0764	3.8420	2.5389	4.1387		4.3265
H10	2.1765	3.2572	3.3894	1.0937	3.8420	2.0764	2.5389	4.1387	4.3265

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N5	122.490	C1	C3	H9	121.223
C1	C4	N6	122.490	C1	C4	H10	121.223
C2	N5	C3	115.359	C2	N6	C4	115.359
C3	C1	C4	116.502	C3	C1	H7	121.749
C4	C1	H7	121.749	N5	C2	N6	127.799
N5	C2	H8	116.101	N5	C3	H9	116.287
N6	C2	H8	116.101	N6	C4	H10	116.287

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

using model chemistry: B97D3/6-31G*

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
1	C	-0.143
2	C	0.156
3	C	0.045
4	C	0.045
5	N	-0.369
6	N	-0.369
7	H	0.154
8	H	0.162
9	H	0.159
10	H	0.159

<r²>	115.655
(<r²>)^1/2	10.754

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

using model chemistry: B97D3/6-31G*

States and conformations

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