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	hartrees
Energy at 0K	-264.016310
Energy at 298.15K	-264.022197
HF Energy	-264.016310
Nuclear repulsion energy	209.287298

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3251	3089	7.18
2	A₁	3216	3056	21.18
3	A₁	3200	3041	12.75
4	A₁	1661	1578	47.69
5	A₁	1464	1391	56.24
6	A₁	1182	1123	1.59
7	A₁	1095	1040	0.85
8	A₁	1024	973	5.56
9	A₁	698	663	4.23
10	A₂	1009	959	0.00
11	A₂	408	388	0.00
12	B₁	1030	979	0.00
13	B₁	986	937	0.12
14	B₁	830	789	3.11
15	B₁	741	704	39.62
16	B₁	351	334	3.09
17	B₂	3203	3044	27.09
18	B₂	1657	1575	82.04
19	B₂	1520	1445	10.07
20	B₂	1408	1338	0.20
21	B₂	1304	1239	1.10
22	B₂	1255	1193	8.79
23	B₂	1111	1056	3.10
24	B₂	631	600	11.14

Atom	y (Å)	z (Å)
C1	0.000	1.353
C2	0.000	-1.303
C3	1.181	0.619
C4	-1.181	0.619
N5	1.195	-0.714
N6	-1.195	-0.714
H7	0.000	2.438
H8	0.000	-2.392
H9	2.151	1.114
H10	-2.151	1.114

	C1	C2	C3	C4	N5	N6	H7	H8	H9	H10
C1		2.6562	1.3901	1.3901	2.3879	2.3879	1.0851	3.7449	2.1644	2.1644
C2	2.6562		2.2560	2.2560	1.3325	1.3325	3.7413	1.0887	3.2356	3.2356
C3	1.3901	2.2560		2.3613	1.3336	2.7245	2.1685	3.2343	1.0892	3.3683
C4	1.3901	2.2560	2.3613		2.7245	1.3336	2.1685	3.2343	3.3683	1.0892
N5	2.3879	1.3325	1.3336	2.7245		2.3904	3.3714	2.0599	2.0628	3.8131
N6	2.3879	1.3325	2.7245	1.3336	2.3904		3.3714	2.0599	3.8131	2.0628
H7	1.0851	3.7413	2.1685	2.1685	3.3714	3.3714		4.8300	2.5262	2.5262
H8	3.7449	1.0887	3.2343	3.2343	2.0599	2.0599	4.8300		4.1130	4.1130
H9	2.1644	3.2356	1.0892	3.3683	2.0628	3.8131	2.5262	4.1130		4.3023
H10	2.1644	3.2356	3.3683	1.0892	3.8131	2.0628	2.5262	4.1130	4.3023

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N5	122.487	C1	C3	H9	121.142
C1	C4	N6	122.487	C1	C4	H10	121.142
C2	N5	C3	115.606	C2	N6	C4	115.606
C3	C1	C4	116.279	C3	C1	H7	121.860
C4	C1	H7	121.860	N5	C2	N6	127.535
N5	C2	H8	116.232	N5	C3	H9	116.371
N6	C2	H8	116.232	N6	C4	H10	116.371

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

using model chemistry: PBE1PBE/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	-0.199
2	C	0.156
3	C	0.035
4	C	0.035
5	N	-0.397
6	N	-0.397
7	H	0.191
8	H	0.192
9	H	0.192
10	H	0.192

<r²>	114.202
(<r²>)^1/2	10.687

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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