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	hartrees
Energy at 0K	-262.726926
Energy at 298.15K	-262.733122
Nuclear repulsion energy	210.657184

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3380	3077	7.32
2	A₁	3356	3056	20.20
3	A₁	3334	3036	11.89
4	A₁	1779	1620	100.30
5	A₁	1550	1411	82.04
6	A₁	1245	1134	0.84
7	A₁	1155	1052	2.41
8	A₁	1093	995	4.84
9	A₁	744	678	2.96
10	A₂	1120	1020	0.00
11	A₂	456	415	0.00
12	B₁	1148	1045	0.00
13	B₁	1084	987	0.35
14	B₁	896	816	9.02
15	B₁	779	709	54.52
16	B₁	408	372	3.25
17	B₂	3339	3040	24.40
18	B₂	1782	1623	140.40
19	B₂	1616	1472	19.51
20	B₂	1494	1361	1.22
21	B₂	1339	1219	11.09
22	B₂	1201	1093	13.27
23	B₂	1152	1049	3.74
24	B₂	680	619	13.23

Atom	y (Å)	z (Å)
C1	0.000	1.348
C2	0.000	-1.299
C3	1.175	0.614
C4	-1.175	0.614
N5	1.182	-0.709
N6	-1.182	-0.709
H7	0.000	2.426
H8	0.000	-2.379
H9	2.139	1.105
H10	-2.139	1.105

	C1	C2	C3	C4	N5	N6	H7	H8	H9	H10
C1		2.6469	1.3853	1.3853	2.3725	2.3725	1.0784	3.7271	2.1530	2.1530
C2	2.6469		2.2453	2.2453	1.3214	1.3214	3.7253	1.0802	3.2180	3.2180
C3	1.3853	2.2453		2.3502	1.3232	2.7034	2.1598	3.2158	1.0819	3.3505
C4	1.3853	2.2453	2.3502		2.7034	1.3232	2.1598	3.2158	3.3505	1.0819
N5	2.3725	1.3214	1.3232	2.7034		2.3647	3.3508	2.0464	2.0508	3.7846
N6	2.3725	1.3214	2.7034	1.3232	2.3647		3.3508	2.0464	3.7846	2.0508
H7	1.0784	3.7253	2.1598	2.1598	3.3508	3.3508		4.8056	2.5145	2.5145
H8	3.7271	1.0802	3.2158	3.2158	2.0464	2.0464	4.8056		4.0885	4.0885
H9	2.1530	3.2180	1.0819	3.3505	2.0508	3.7846	2.5145	4.0885		4.2786
H10	2.1530	3.2180	3.3505	1.0819	3.7846	2.0508	2.5145	4.0885	4.2786

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N5	122.293	C1	C3	H9	121.049
C1	C4	N6	122.293	C1	C4	H10	121.049
C2	N5	C3	116.207	C2	N6	C4	116.207
C3	C1	C4	116.042	C3	C1	H7	121.979
C4	C1	H7	121.979	N5	C2	N6	126.959
N5	C2	H8	116.521	N5	C3	H9	116.658
N6	C2	H8	116.521	N6	C4	H10	116.658

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

using model chemistry: HF/aug-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	0.745
2	C	0.704
3	C	0.515
4	C	0.515
5	N	-0.682
6	N	-0.682
7	H	-0.374
8	H	-0.207
9	H	-0.268
10	H	-0.268

<r²>	113.697
(<r²>)^1/2	10.663

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

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