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	hartrees
Energy at 0K	-264.237288
Energy at 298.15K	-264.243072
HF Energy	-264.237288
Nuclear repulsion energy	208.535835

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3138	3097	16.11
2	A₁	3099	3059	17.06
3	A₁	3087	3047	18.33
4	A₁	1560	1540	37.71
5	A₁	1401	1383	55.99
6	A₁	1142	1127	2.17
7	A₁	1065	1051	0.63
8	A₁	982	970	3.16
9	A₁	682	673	2.59
10	A₂	972	959	0.00
11	A₂	388	383	0.00
12	B₁	995	982	0.00
13	B₁	955	943	0.02
14	B₁	799	789	3.99
15	B₁	720	710	38.79
16	B₁	324	320	3.39
17	B₂	3090	3050	26.22
18	B₂	1561	1540	76.69
19	B₂	1459	1440	4.16
20	B₂	1366	1348	0.20
21	B₂	1230	1214	7.18
22	B₂	1203	1188	5.60
23	B₂	1069	1055	3.03
24	B₂	623	615	10.42

Atom	y (Å)	z (Å)
C1	0.000	1.355
C2	0.000	-1.311
C3	1.185	0.624
C4	-1.185	0.624
N5	1.199	-0.716
N6	-1.199	-0.716
H7	0.000	2.441
H8	0.000	-2.400
H9	2.155	1.120
H10	-2.155	1.120

	C1	C2	C3	C4	N5	N6	H7	H8	H9	H10
C1		2.6665	1.3931	1.3931	2.3936	2.3936	1.0855	3.7557	2.1680	2.1680
C2	2.6665		2.2691	2.2691	1.3388	1.3388	3.7520	1.0892	3.2489	3.2489
C3	1.3931	2.2691		2.3709	1.3398	2.7354	2.1697	3.2481	1.0894	3.3773
C4	1.3931	2.2691	2.3709		2.7354	1.3398	2.1697	3.2481	3.3773	1.0894
N5	2.3936	1.3388	1.3398	2.7354		2.3987	3.3771	2.0676	2.0700	3.8241
N6	2.3936	1.3388	2.7354	1.3398	2.3987		3.3771	2.0676	3.8241	2.0700
H7	1.0855	3.7520	2.1697	2.1697	3.3771	3.3771		4.8412	2.5277	2.5277
H8	3.7557	1.0892	3.2481	3.2481	2.0676	2.0676	4.8412		4.1277	4.1277
H9	2.1680	3.2489	1.0894	3.3773	2.0700	3.8241	2.5277	4.1277		4.3103
H10	2.1680	3.2489	3.3773	1.0894	3.8241	2.0700	2.5277	4.1277	4.3103

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N5	122.295	C1	C3	H9	121.270
C1	C4	N6	122.295	C1	C4	H10	121.270
C2	N5	C3	115.694	C2	N6	C4	115.694
C3	C1	C4	116.680	C3	C1	H7	121.660
C4	C1	H7	121.660	N5	C2	N6	127.342
N5	C2	H8	116.329	N5	C3	H9	116.435
N6	C2	H8	116.329	N6	C4	H10	116.435

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	0.179
2	C	0.684
3	C	0.250
4	C	0.250
5	N	-0.905
6	N	-0.905
7	H	0.102
8	H	0.118
9	H	0.114
10	H	0.114

<r²>	115.404
(<r²>)^1/2	10.743

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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