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	hartrees
Energy at 0K	-264.220387
Energy at 298.15K	-264.226251
Nuclear repulsion energy	208.981789

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3234	3094	9.15
2	A₁	3200	3061	23.04
3	A₁	3184	3046	13.38
4	A₁	1643	1572	43.78
5	A₁	1455	1392	56.74
6	A₁	1174	1123	1.88
7	A₁	1088	1041	0.95
8	A₁	1016	972	5.31
9	A₁	695	665	4.14
10	A₂	1002	959	0.00
11	A₂	405	388	0.00
12	B₁	1022	978	0.00
13	B₁	979	937	0.08
14	B₁	825	789	3.18
15	B₁	738	706	38.36
16	B₁	348	333	3.11
17	B₂	3187	3049	30.20
18	B₂	1640	1569	79.45
19	B₂	1512	1447	9.48
20	B₂	1405	1345	0.21
21	B₂	1291	1235	1.87
22	B₂	1248	1194	8.13
23	B₂	1105	1057	3.21
24	B₂	629	602	11.10

Atom	y (Å)	z (Å)
C1	0.000	1.355
C2	0.000	-1.306
C3	1.182	0.621
C4	-1.182	0.621
N5	1.197	-0.715
N6	-1.197	-0.715
H7	0.000	2.440
H8	0.000	-2.395
H9	2.153	1.115
H10	-2.153	1.115

	C1	C2	C3	C4	N5	N6	H7	H8	H9	H10
C1		2.6605	1.3916	1.3916	2.3913	2.3913	1.0855	3.7495	2.1661	2.1661
C2	2.6605		2.2602	2.2602	1.3349	1.3349	3.7460	1.0890	3.2400	3.2400
C3	1.3916	2.2602		2.3645	1.3360	2.7288	2.1699	3.2388	1.0895	3.3716
C4	1.3916	2.2602	2.3645		2.7288	1.3360	2.1699	3.2388	3.3716	1.0895
N5	2.3913	1.3349	1.3360	2.7288		2.3943	3.3750	2.0624	2.0653	3.8176
N6	2.3913	1.3349	2.7288	1.3360	2.3943		3.3750	2.0624	3.8176	2.0653
H7	1.0855	3.7460	2.1699	2.1699	3.3750	3.3750		4.8349	2.5277	2.5277
H8	3.7495	1.0890	3.2388	3.2388	2.0624	2.0624	4.8349		4.1178	4.1178
H9	2.1661	3.2400	1.0895	3.3716	2.0653	3.8176	2.5277	4.1178		4.3056
H10	2.1661	3.2400	3.3716	1.0895	3.8176	2.0653	2.5277	4.1178	4.3056

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N5	122.479	C1	C3	H9	121.143
C1	C4	N6	122.479	C1	C4	H10	121.143
C2	N5	C3	115.613	C2	N6	C4	115.613
C3	C1	C4	116.323	C3	C1	H7	121.839
C4	C1	H7	121.839	N5	C2	N6	127.493
N5	C2	H8	116.253	N5	C3	H9	116.378
N6	C2	H8	116.253	N6	C4	H10	116.378

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

using model chemistry: B3PW91/6-31G*

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	ESP
1	C	-0.186	-0.675
2	C	0.156	0.741
3	C	0.037	0.574
4	C	0.037	0.574
5	N	-0.393	-0.733
6	N	-0.393	-0.733
7	H	0.184	0.217
8	H	0.187	-0.010
9	H	0.186	0.022
10	H	0.186	0.022

<r²>	114.431
(<r²>)^1/2	10.697

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

using model chemistry: B3PW91/6-31G*

States and conformations

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