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	hartrees
Energy at 0K	-264.243716
Energy at 298.15K	-264.249635
HF Energy	-264.243716
Nuclear repulsion energy	209.148126

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3258	3103	7.11
2	A₁	3227	3074	14.51
3	A₁	3212	3059	13.18
4	A₁	1661	1582	55.66
5	A₁	1467	1397	57.32
6	A₁	1181	1125	0.50
7	A₁	1093	1041	0.74
8	A₁	1028	979	4.01
9	A₁	701	667	3.44
10	A₂	1006	958	0.00
11	A₂	408	389	0.00
12	B₁	1032	983	0.01
13	B₁	986	939	0.07
14	B₁	822	783	5.26
15	B₁	733	698	48.97
16	B₁	352	335	3.65
17	B₂	3215	3062	18.61
18	B₂	1657	1579	92.80
19	B₂	1512	1440	6.87
20	B₂	1402	1335	0.07
21	B₂	1283	1222	4.14
22	B₂	1237	1179	9.44
23	B₂	1104	1051	3.77
24	B₂	636	606	10.12

Atom	y (Å)	z (Å)
C1	0.000	1.352
C2	0.000	-1.306
C3	1.181	0.621
C4	-1.181	0.621
N5	1.195	-0.714
N6	-1.195	-0.714
H7	0.000	2.436
H8	0.000	-2.392
H9	2.150	1.113
H10	-2.150	1.113

	C1	C2	C3	C4	N5	N6	H7	H8	H9	H10
C1		2.6583	1.3891	1.3891	2.3873	2.3873	1.0839	3.7444	2.1635	2.1635
C2	2.6583		2.2607	2.2607	1.3340	1.3340	3.7422	1.0861	3.2368	3.2368
C3	1.3891	2.2607		2.3626	1.3357	2.7263	2.1653	3.2369	1.0866	3.3677
C4	1.3891	2.2607	2.3626		2.7263	1.3357	2.1653	3.2369	3.3677	1.0866
N5	2.3873	1.3340	1.3357	2.7263		2.3909	3.3695	2.0603	2.0618	3.8123
N6	2.3873	1.3340	2.7263	1.3357	2.3909		3.3695	2.0603	3.8123	2.0618
H7	1.0839	3.7422	2.1653	2.1653	3.3695	3.3695		4.8283	2.5246	2.5246
H8	3.7444	1.0861	3.2369	3.2369	2.0603	2.0603	4.8283		4.1124	4.1124
H9	2.1635	3.2368	1.0866	3.3677	2.0618	3.8123	2.5246	4.1124		4.3006
H10	2.1635	3.2368	3.3677	1.0866	3.8123	2.0618	2.5246	4.1124	4.3006

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N5	122.348	C1	C3	H9	121.348
C1	C4	N6	122.348	C1	C4	H10	121.348
C2	N5	C3	115.737	C2	N6	C4	115.737
C3	C1	C4	116.516	C3	C1	H7	121.742
C4	C1	H7	121.742	N5	C2	N6	127.313
N5	C2	H8	116.343	N5	C3	H9	116.304
N6	C2	H8	116.343	N6	C4	H10	116.304

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

using model chemistry: wB97X-D/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	0.066
2	C	0.026
3	C	-0.178
4	C	-0.178
5	N	-0.201
6	N	-0.201
7	H	0.175
8	H	0.160
9	H	0.165
10	H	0.165

<r²>	114.831
(<r²>)^1/2	10.716

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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