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	hartrees
Energy at 0K	-262.738795
Energy at 298.15K	-262.744747
Nuclear repulsion energy	208.073970

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3258	3117	3.37
2	A₁	3239	3099	18.87
3	A₁	3214	3075	5.87
4	A₁	1575	1507	14.77
5	A₁	1429	1368	70.35
6	A₁	1173	1122	7.35
7	A₁	1096	1048	0.12
8	A₁	989	946	1.73
9	A₁	704	673	5.42
10	A₂	1030	986	0.00
11	A₂	421	403	0.00
12	B₁	1075	1028	0.03
13	B₁	1021	977	0.16
14	B₁	852	815	8.95
15	B₁	769	736	53.27
16	B₁	361	345	3.95
17	B₂	3217	3078	21.58
18	B₂	1579	1510	58.64
19	B₂	1493	1428	9.96
20	B₂	1416	1354	0.51
21	B₂	1255	1201	6.24
22	B₂	1171	1120	0.33
23	B₂	1091	1043	2.77
24	B₂	640	613	11.80

Atom	y (Å)	z (Å)
C1	0.000	1.358
C2	0.000	-1.327
C3	1.186	0.631
C4	-1.186	0.631
N5	1.198	-0.717
N6	-1.198	-0.717
H7	0.000	2.438
H8	0.000	-2.408
H9	2.148	1.127
H10	-2.148	1.127

	C1	C2	C3	C4	N5	N6	H7	H8	H9	H10
C1		2.6850	1.3909	1.3909	2.3959	2.3959	1.0807	3.7659	2.1602	2.1602
C2	2.6850		2.2890	2.2890	1.3448	1.3448	3.7657	1.0809	3.2618	3.2618
C3	1.3909	2.2890		2.3715	1.3477	2.7386	2.1620	3.2619	1.0828	3.3705
C4	1.3909	2.2890	2.3715		2.7386	1.3477	2.1620	3.2619	3.3705	1.0828
N5	2.3959	1.3448	1.3477	2.7386		2.3968	3.3753	2.0727	2.0745	3.8209
N6	2.3959	1.3448	2.7386	1.3477	2.3968		3.3753	2.0727	3.8209	2.0745
H7	1.0807	3.7657	2.1620	2.1620	3.3753	3.3753		4.8466	2.5164	2.5164
H8	3.7659	1.0809	3.2619	3.2619	2.0727	2.0727	4.8466		4.1369	4.1369
H9	2.1602	3.2618	1.0828	3.3705	2.0745	3.8209	2.5164	4.1369		4.2958
H10	2.1602	3.2618	3.3705	1.0828	3.8209	2.0745	2.5164	4.1369	4.2958

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N5	122.053	C1	C3	H9	121.175
C1	C4	N6	122.053	C1	C4	H10	121.175
C2	N5	C3	116.452	C2	N6	C4	116.452
C3	C1	C4	116.969	C3	C1	H7	121.516
C4	C1	H7	121.516	N5	C2	N6	126.022
N5	C2	H8	116.989	N5	C3	H9	116.772
N6	C2	H8	116.989	N6	C4	H10	116.772

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

using model chemistry: B1B95/3-21G

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	-0.280
2	C	0.198
3	C	0.052
4	C	0.052
5	N	-0.501
6	N	-0.501
7	H	0.228
8	H	0.256
9	H	0.247
10	H	0.247

<r²>	115.505
(<r²>)^1/2	10.747

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

using model chemistry: B1B95/3-21G

States and conformations

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